Crossref Cited-by Linking logo

Collect. Czech. Chem. Commun. 1988, 53, 1995-2016
https://doi.org/10.1135/cccc19881995

Medium-size polarized basis sets for high-level correlated calculations of molecular electric properties

Andrzej J. Sadlej

Theoretical Chemistry, Chemical Centre, University of Lund, Box 124, S-221 00 Lund, Sweden

Crossref Cited-by Linking

  • Budzák Šimon, Jaunet-Lahary Titouan, Laurent Adèle D., Laurence Christian, Medved' Miroslav, Jacquemin Denis: Exploring the Solvatochromism of Betaine 30 with Ab Initio Tools: From Accurate Gas-Phase Calculations to Implicit and Explicit Solvation Models. Chem. Eur. J. 2017, 23, 4108. <https://doi.org/10.1002/chem.201604619>
  • Johnson T.J., Aker P.M., Scharko N.K., Williams S.D.: Quantitative Infrared and Near-infrared Gas-Phase Spectra for Pyridine: Absolute Intensities and Vibrational Assignments. Journal of Quantitative Spectroscopy and Radiative Transfer 2017. <https://doi.org/10.1016/j.jqsrt.2017.11.023>
  • Tolstykh Maxim V., Nelyubina Yulia V., Kotov Vitalii Yu.: Effect of ion solvation in binary solvents on the stability of ion pairs. Mendeleev Communications 2017, 27, 78. <https://doi.org/10.1016/j.mencom.2017.01.025>
  • Pradeepa S. Jone, Boobalan Maria Susai, Tamilvendan D., Sundaraganesan N., Sebastian S., Qian Kun: Spectra, electronic structure and molecular docking investigations on 3-(phenyl(p-tolylamino)methyl)naphthalen-2-ol – An experimental and computational approach. Journal of Molecular Structure 2017, 1135, 53. <https://doi.org/10.1016/j.molstruc.2017.01.020>
  • Wu Xiaojing, Teuler Jean-Marie, Cailliez Fabien, Clavaguéra Carine, Salahub Dennis R., de la Lande Aurélien: Simulating Electron Dynamics in Polarizable Environments. J. Chem. Theory Comput. 2017, 13, 3985. <https://doi.org/10.1021/acs.jctc.7b00251>
  • Kashinski D. O., Chase G. M., Nelson R. G., Di Nallo O. E., Scales A. N., VanderLey D. L., Byrd E. F. C.: Harmonic Vibrational Frequencies: Approximate Global Scaling Factors for TPSS, M06, and M11 Functional Families Using Several Common Basis Sets. J. Phys. Chem. A 2017, 121, 2265. <https://doi.org/10.1021/acs.jpca.6b12147>
  • Bruner Adam, Hernandez Samuel, Mauger François, Abanador Paul M., LaMaster Daniel J., Gaarde Mette B., Schafer Kenneth J., Lopata Kenneth: Attosecond Charge Migration with TDDFT: Accurate Dynamics from a Well-Defined Initial State. J. Phys. Chem. Lett. 2017, 8, 3991. <https://doi.org/10.1021/acs.jpclett.7b01652>
  • Craddock Travis J. A., Kurian Philip, Preto Jordane, Sahu Kamlesh, Hameroff Stuart R., Klobukowski Mariusz, Tuszynski Jack A.: Anesthetic Alterations of Collective Terahertz Oscillations in Tubulin Correlate with Clinical Potency: Implications for Anesthetic Action and Post-Operative Cognitive Dysfunction. Sci Rep 2017, 7. <https://doi.org/10.1038/s41598-017-09992-7>
  • Fransson Thomas, Rehn Dirk R., Dreuw Andreas, Norman Patrick: Static polarizabilities and C6 dispersion coefficients using the algebraic-diagrammatic construction scheme for the complex polarization propagator. The Journal of Chemical Physics 2017, 146, 094301. <https://doi.org/10.1063/1.4977039>
  • Sharipov Alexander S, Loukhovitski Boris I, Starik Alexander M: The influence of vibrations of polyatomic molecules on dipole moment and static dipole polarizability: theoretical study. J. Phys. B: At. Mol. Opt. Phys. 2017, 50, 165101. <https://doi.org/10.1088/1361-6455/aa7f80>
  • Baranowska-Łączkowska Angelika: Efficient polarized basis sets for evaluation of static and dynamic molecular electric properties. Int. J. Quantum Chem. 2016, 116, 1084. <https://doi.org/10.1002/qua.25139>
  • Carmona-Espíndola Javier, Gázquez José L., Vela Alberto, Trickey S.B.: Temperature effects in static and dynamic polarizabilities from distinct generalized gradient approximation exchange-correlation functionals. Chemical Physics Letters 2016, 664, 77. <https://doi.org/10.1016/j.cplett.2016.10.014>
  • Jone Pradeepa S., Tamilvendan D., Susai Boobalan Maria, Sundaraganesan N.: Vibrational and structural observations upon 3-((1H-benzo[d]imidazol-1-yl)methyl)naphthalen-2-ol from spectral and DFT computing approaches. Journal of Molecular Structure 2016, 1112, 33. <https://doi.org/10.1016/j.molstruc.2016.01.026>
  • Misquitta Alston J., Stone Anthony J.: Ab Initio Atom–Atom Potentials Using CamCASP: Theory and Application to Many-Body Models for the Pyridine Dimer. J. Chem. Theory Comput. 2016, 12, 4184. <https://doi.org/10.1021/acs.jctc.5b01241>
  • Budzák Šimon, Laurent Adéle D., Laurence Christian, Medved’ Miroslav, Jacquemin Denis: Solvatochromic Shifts in UV–Vis Absorption Spectra: The Challenging Case of 4-Nitropyridine N-Oxide. J. Chem. Theory Comput. 2016, 12, 1919. <https://doi.org/10.1021/acs.jctc.6b00149>
  • Duan Sai, Tian Guangjun, Luo Yi: Theory for Modeling of High Resolution Resonant and Nonresonant Raman Images. J. Chem. Theory Comput. 2016, 12, 4986. <https://doi.org/10.1021/acs.jctc.6b00592>
  • Szarek Paweł: Capacitance, the Next of Kin to Chemical Softness and Density of States, an Unexpected Perk of Being the “Middle Child”. J. Phys. Chem. C 2016, 120, 17175. <https://doi.org/10.1021/acs.jpcc.6b03752>
  • Bhaskaran-Nair Kiran, Kowalski Karol, Shelton William A.: Coupled cluster Green function: Model involving single and double excitations. The Journal of Chemical Physics 2016, 144, 144101. <https://doi.org/10.1063/1.4944960>
  • Musiał Monika, Lupa Łukasz, Kucharski Stanisław A.: Equation-of-motion coupled cluster method for the description of the high spin excited states. The Journal of Chemical Physics 2016, 144, 154105. <https://doi.org/10.1063/1.4946031>
  • Mitxelena Ion, Piris Mario: Molecular electric moments calculated by using natural orbital functional theory. The Journal of Chemical Physics 2016, 144, 204108. <https://doi.org/10.1063/1.4951685>
  • Saidi Wissam A., Norman Patrick: Polarizabilities and van der Waals C6 coefficients of fullerenes from an atomistic electrodynamics model: Anomalous scaling with number of carbon atoms. The Journal of Chemical Physics 2016, 145, 024311. <https://doi.org/10.1063/1.4955193>
  • Beaujean Pierre, Champagne Benoît: Coupled cluster evaluation of the frequency dispersion of the first and second hyperpolarizabilities of water, methanol, and dimethyl ether. The Journal of Chemical Physics 2016, 145, 044311. <https://doi.org/10.1063/1.4958736>
  • Yoshizawa Terutaka, Zou Wenli, Cremer Dieter: Calculations of electric dipole moments and static dipole polarizabilities based on the two-component normalized elimination of the small component method. The Journal of Chemical Physics 2016, 145, 184104. <https://doi.org/10.1063/1.4964765>
  • Nanda Kaushik D., Krylov Anna I.: Static polarizabilities for excited states within the spin-conserving and spin-flipping equation-of-motion coupled-cluster singles and doubles formalism: Theory, implementation, and benchmarks. The Journal of Chemical Physics 2016, 145, 204116. <https://doi.org/10.1063/1.4967860>
  • Loukhovitski Boris I, Sharipov Alexander S, Starik Alexander M: Influence of vibrations and rotations of diatomic molecules on their physical properties: I. Dipole moment and static dipole polarizability. J. Phys. B: At. Mol. Opt. Phys. 2016, 49, 125102. <https://doi.org/10.1088/0953-4075/49/12/125102>
  • Sauer Stephan P.A., Paidarová Ivana, Čársky Petr, Čurík Roman: Calculation of dipole polarizability derivatives of adamantane and their use in electron scattering computations. Eur. Phys. J. D 2016, 70. <https://doi.org/10.1140/epjd/e2016-70084-x>
  • Ghosh Anirban, Chaudhuri Rajat K., Chattopadhyay Sudip, Mahapatra Uttam Sinha: Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation. J. Comput. Chem. 2015, 36, 1954. <https://doi.org/10.1002/jcc.24037>
  • Medveď Miroslav, Budzák Šimon, Pluta Tadeusz: Electric properties of the low-lying excited states of benzonitrile: geometry relaxation and solvent effects. Theor Chem Acc 2015, 134. <https://doi.org/10.1007/s00214-015-1678-7>
  • Jara-Cortés Jesús, Rocha-Rinza Tomás, Hernández-Trujillo Jesús: Electron density analysis of aromatic complexes in excited electronic states: The benzene and naphthalene excimers. Computational and Theoretical Chemistry 2015, 1053, 220. <https://doi.org/10.1016/j.comptc.2014.09.031>
  • Bhaskaran-Nair Kiran, Kowalski Karol, Jarrell Mark, Moreno Juana, Shelton William A.: Equation of motion coupled cluster methods for electron attachment and ionization potential in polyacenes. Chemical Physics Letters 2015, 641, 146. <https://doi.org/10.1016/j.cplett.2015.10.071>
  • Zaleśny Robert, Baranowska-Łączkowska Angelika, Medveď Miroslav, Luis Josep M.: Comparison of Property-Oriented Basis Sets for the Computation of Electronic and Nuclear Relaxation Hyperpolarizabilities. J. Chem. Theory Comput. 2015, 11, 4119. <https://doi.org/10.1021/acs.jctc.5b00434>
  • Carrera Álvaro, Marceca Ernesto: Electric Deflection of Middle-Size Ammonia Clusters Containing (e–, Na+) Pairs. J. Phys. Chem. A 2015, 119, 4207. <https://doi.org/10.1021/acs.jpca.5b00447>
  • Medveď Miroslav, Budzák Šimon, Laurent Adèle D., Jacquemin Denis: Direct and Indirect Effects of Dispersion Interactions on the Electric Properties of Weakly Bound Complexes. J. Phys. Chem. A 2015, 119, 3112. <https://doi.org/10.1021/acs.jpca.5b00842>
  • Jensen Frank: Segmented Contracted Basis Sets Optimized for Nuclear Magnetic Shielding. J. Chem. Theory Comput. 2015, 11, 132. <https://doi.org/10.1021/ct5009526>
  • Kesharwani Manoj K., Brauer Brina, Martin Jan M. L.: Frequency and Zero-Point Vibrational Energy Scale Factors for Double-Hybrid Density Functionals (and Other Selected Methods): Can Anharmonic Force Fields Be Avoided?. J. Phys. Chem. A 2015, 119, 1701. <https://doi.org/10.1021/jp508422u>
  • Gong Zu-Yong, Duan Sai, Tian Guangjun, Jiang Jun, Xu Xin, Luo Yi: Infrared spectra of small anionic water clusters from density functional theory and wavefunction theory calculations. Phys. Chem. Chem. Phys. 2015, 17, 12698. <https://doi.org/10.1039/C5CP01378J>
  • Zawadzki Magdalena M., Thompson James O. F., Burgess Emma A., Paterson Martin J., Townsend Dave: Time-resolved photoionization spectroscopy of mixed Rydberg-valence states: indole case study. Phys. Chem. Chem. Phys. 2015, 17, 26659. <https://doi.org/10.1039/C5CP04645A>
  • Čurík R., Čársky P., Allan M.: Electron-impact vibrational excitation of cyclopropane. The Journal of Chemical Physics 2015, 142, 144312. <https://doi.org/10.1063/1.4917304>
  • Gledhill Jonathan D., Tozer David J.: System-dependent exchange–correlation functional with exact asymptotic potential and εHOMO ≈ − I. The Journal of Chemical Physics 2015, 143, 024104. <https://doi.org/10.1063/1.4926397>
  • Buckingham A. David, Lazzeretti Paolo, Pelloni Stefano: Chiral discrimination in NMR spectroscopy: computation of the relevant molecular pseudoscalars. Molecular Physics 2015, 113, 1780. <https://doi.org/10.1080/00268976.2015.1012566>
  • Baranowska-Łączkowska Angelika, Fernández Berta, Rizzo Antonio, Pawłowski Filip: Applicability of medium-size basis sets in calculations of molecular dynamic polarisabilities. Molecular Physics 2015, 113, 1786. <https://doi.org/10.1080/00268976.2015.1014004>
  • Verma Prakash, Perera Ajith, Morales Jorge A.: New massively parallel linear-response coupled-cluster module in ACES III: application to static polarisabilities of closed-shell molecules and oligomers and of open-shell radicals. Molecular Physics 2015, 1. <https://doi.org/10.1080/00268976.2015.1126367>
  • Smirnov Konstantin S: Assessment of split-charge equilibration model for development of polarizable force fields. Modelling Simul. Mater. Sci. Eng. 2015, 23, 074006. <https://doi.org/10.1088/0965-0393/23/7/074006>
  • Baranowska-Łączkowska Angelika, Fernández Berta: Basis sets for the evaluation of van der Waals complex interaction energies: Ne-N2 intermolecular potential and microwave spectrum. J. Comput. Chem. 2014, 35, 199. <https://doi.org/10.1002/jcc.23483>
  • Pelloni Stefano, Cuesta Inmaculada García: CCSD-CTOCD static dipole shielding polarizability for quantification of the chiral NMR effects in oxaziridine derivatives. J. Comput. Chem. 2014, 35, 1815. <https://doi.org/10.1002/jcc.23689>
  • Rossikhin Vladimir, Voronkov Eugene, Okovytyy Sergiy, Sergeieva Tetiana, Kapusta Karina, Leszczynski Jerzy: Accurate calculations of dynamic first hyperpolarizability: Construction of physically justified slater-type basis sets. Int. J. Quantum Chem. 2014, 114, 689. <https://doi.org/10.1002/qua.24617>
  • Paschoal Diego, Costa Marcello F., Dos Santos Hélio F.: NLO-X (X = I-III): New Gaussian basis sets for prediction of linear and nonlinear electric properties. Int. J. Quantum Chem. 2014, 114, 796. <https://doi.org/10.1002/qua.24678>
  • Jaque Pablo, Toro–Labbé Alejandro: Polarizability of neutral copper clusters. J Mol Model 2014, 20. <https://doi.org/10.1007/s00894-014-2410-6>
  • Alparone Andrea: Structural, torsional, vibrational and response electric properties of 2,2′-bitellurophene rotamers. An ab initio and density functional theory investigation. Struct Chem 2014, 25, 959. <https://doi.org/10.1007/s11224-013-0370-6>
  • Zaleśny Robert: Anharmonicity contributions to the vibrational first and second hyperpolarizability of para-disubstituted benzenes. Chemical Physics Letters 2014, 595-596, 109. <https://doi.org/10.1016/j.cplett.2014.01.041>
  • Pederzoli Marek, Sobek Lukáš, Brabec Jiří, Kowalski Karol, Cwiklik Lukasz, Pittner Jiří: Fluorescence of PRODAN in water: A computational QM/MM MD study. Chemical Physics Letters 2014, 597, 57. <https://doi.org/10.1016/j.cplett.2014.02.031>
  • Tolstykh Maxim V., Birin Kirill P., Nelyubina Yulia V., Kotov Vitalii Yu.: Reorientation of ions in contact ion pairs as a factor increasing the intensity of outer-sphere charge transfer bands. Mendeleev Communications 2014, 24, 47. <https://doi.org/10.1016/j.mencom.2013.12.016>
  • Reis H., Luis J. M., Garcia−Borràs M., Kirtman B.: Computation of Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Motions. III. Arbitrary Double-Well Potentials. J. Chem. Theory Comput. 2014, 10, 236. <https://doi.org/10.1021/ct400938a>
  • Kauczor Joanna, Norman Patrick: Efficient Calculations of Molecular Linear Response Properties for Spectral Regions. J. Chem. Theory Comput. 2014, 10, 2449. <https://doi.org/10.1021/ct500114m>
  • Hartman Joshua D., Beran Gregory J. O.: Fragment-Based Electronic Structure Approach for Computing Nuclear Magnetic Resonance Chemical Shifts in Molecular Crystals. J. Chem. Theory Comput. 2014, 10, 4862. <https://doi.org/10.1021/ct500749h>
  • Gao Bin, Ringholm Magnus, Bast Radovan, Ruud Kenneth, Thorvaldsen Andreas J., Jaszuński Michał: Analytic Density Functional Theory Calculations of Pure Vibrational Hyperpolarizabilities: The First Dipole Hyperpolarizability of Retinal and Related Molecules. J. Phys. Chem. A 2014, 118, 748. <https://doi.org/10.1021/jp408103y>
  • Čurík Roman, Paidarová Ivana, Allan Michael, Čársky Petr: Joint Experimental and Theoretical Study on Vibrational Excitation Cross Sections for Electron Collisions with Diacetylene. J. Phys. Chem. A 2014, 118, 9734. <https://doi.org/10.1021/jp5073186>
  • Cybulski Hubert, Baranowska-Łączkowska Angelika, Henriksen Christian, Fernández Berta: Small and Efficient Basis Sets for the Evaluation of Accurate Interaction Energies: Aromatic Molecule–Argon Ground-State Intermolecular Potentials and Rovibrational States. J. Phys. Chem. A 2014, 118, 10288. <https://doi.org/10.1021/jp508317z>
  • Bull James N., Lee Jason W. L., Vallance Claire: Absolute electron total ionization cross-sections: molecular analogues of DNA and RNA nucleobase and sugar constituents. Phys. Chem. Chem. Phys. 2014, 16, 10743. <https://doi.org/10.1039/C4CP00490F>
  • Dominikowska Justyna, Domagala Malgorzata, Palusiak Marcin: UV-vis spectra of singlet state cationic polycyclic aromatic hydrocarbons: Time-dependent density functional theory study. The Journal of Chemical Physics 2014, 140, 044324. <https://doi.org/10.1063/1.4862902>
  • Pelloni Stefano, Lazzeretti Paolo: On the determination of the diagonal components of the optical activity tensor in chiral molecules. The Journal of Chemical Physics 2014, 140, 074105. <https://doi.org/10.1063/1.4865229>
  • Musiał Monika, Lupa Łukasz, Kucharski Stanisław A.: Equation-of-motion coupled cluster method for high spin double electron attachment calculations. The Journal of Chemical Physics 2014, 140, 114107. <https://doi.org/10.1063/1.4868555>
  • Geldof D., Krishtal A., Blockhuys F., Van Alsenoy C.: FOHI-D: An iterative Hirshfeld procedure including atomic dipoles. The Journal of Chemical Physics 2014, 140, 144104. <https://doi.org/10.1063/1.4870498>
  • Pagola G. I., Ferraro M. B., Provasi P. F., Pelloni S., Lazzeretti P.: Theoretical estimates of the anapole magnetizabilities of C4H4X2 cyclic molecules for X=O, S, Se, and Te. The Journal of Chemical Physics 2014, 141, 094305. <https://doi.org/10.1063/1.4893991>
  • Weisman Andrew L., DuBay Kateri H., Willets Katherine A., Friesner Richard A.: A first-principles polarized Raman method for determining whether a uniform region of a sample is crystalline or isotropic. The Journal of Chemical Physics 2014, 141, 224702. <https://doi.org/10.1063/1.4903308>
  • Mieszczanin Patryk, Musiał Monika, Kucharski Stanisław A.: Potential energy curves via double electron affinity calculations: example of NaLi molecule†. Molecular Physics 2014, 112, 726. <https://doi.org/10.1080/00268976.2013.856488>
  • Misquitta Alston J., Maezono Ryo, Drummond Neil D., Stone Anthony J., Needs Richard J.: Anomalous nonadditive dispersion interactions in systems of three one-dimensional wires. Phys. Rev. B 2014, 89. <https://doi.org/10.1103/PhysRevB.89.045140>
  • Wiberg Kenneth B., Caricato Marco, Wang Yi-Gui, Vaccaro Patrick H.: Towards the Accurate and Efficient Calculation of Optical Rotatory Dispersion Using Augmented Minimal Basis Sets. Chirality 2013, 25, 606. <https://doi.org/10.1002/chir.22184>
  • Baranowska-Łączkowska Angelika, Fernández Berta, Zaleśny Robert: New basis sets for the evaluation of interaction-induced electric properties in hydrogen-bonded complexes. J. Comput. Chem. 2013, 34, 275. <https://doi.org/10.1002/jcc.23124>
  • Baranowska-Ła̧czkowska Angelika, Bartkowiak Wojciech, Góra Robert W., Pawłowski Filip, Zaleśny Robert: On the performance of long-range-corrected density functional theory and reduced-size polarized LPol-n basis sets in computations of electric dipole (hyper)polarizabilities of π-conjugated molecules. J. Comput. Chem. 2013, 34, 819. <https://doi.org/10.1002/jcc.23197>
  • Baranowska-Łączkowska Angelika, Łączkowski Krzysztof Z.: The ORP basis set designed for optical rotation calculations. J. Comput. Chem. 2013, 34, 2006. <https://doi.org/10.1002/jcc.23347>
  • Paschoal Diego, Dos Santos Hélio F.: Assessing the quantum mechanical level of theory for prediction of linear and nonlinear optical properties of push-pull organic molecules. J Mol Model 2013, 19, 2079. <https://doi.org/10.1007/s00894-012-1644-4>
  • Pelloni Stefano, Faglioni Francesco, Lazzeretti Paolo: Chiral discrimination via nuclear magnetic resonance spectroscopy. Rend. Fis. Acc. Lincei 2013, 24, 283. <https://doi.org/10.1007/s12210-013-0242-4>
  • Alparone Andrea: Linear and nonlinear optical properties of nucleic acid bases. Chemical Physics 2013, 410, 90. <https://doi.org/10.1016/j.chemphys.2012.11.005>
  • Joshi Sayali P., Vaval Nayana: Multipole moments using extended coupled cluster method. Chemical Physics Letters 2013, 568-569, 170. <https://doi.org/10.1016/j.cplett.2013.03.013>
  • Garcia-Borràs Marc, Solà Miquel, Lauvergnat David, Reis Heribert, Luis Josep M., Kirtman Bernard: A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions. J. Chem. Theory Comput. 2013, 9, 520. <https://doi.org/10.1021/ct300805p>
  • Hu Han-Shi, Kowalski Karol: Excitation Energies with Cost-Reduced Variant of the Active-Space EOMCCSDT Method: The EOMCCSDt-3̅ Approach. J. Chem. Theory Comput. 2013, 9, 4761. <https://doi.org/10.1021/ct400501z>
  • Ostojić B., Jensen Per, Schwerdtfeger P., Bunker P. R.: The Predicted Spectrum and Singlet–Triplet Interaction of the Hypermetallic Molecule SrOSr. J. Phys. Chem. A 2013, 117, 9370. <https://doi.org/10.1021/jp310531s>
  • Pašteka Lukáš F., Rajský Tomáš, Urban Miroslav: Toward Understanding the Bonding Character in Complexes of Coinage Metals with Lone-Pair Ligands. CCSD(T) and DFT Computations. J. Phys. Chem. A 2013, 117, 4472. <https://doi.org/10.1021/jp401174p>
  • Katsyuba Sergey A., Zvereva Elena E., Burganov Timur I.: Is There a Simple Way to Reliable Simulations of Infrared Spectra of Organic Compounds?. J. Phys. Chem. A 2013, 117, 6664. <https://doi.org/10.1021/jp404574m>
  • Pijper Thomas C., Kudernac Tibor, Browne Wesley R., Feringa Ben L.: Effect of Immobilization on Gold on the Temperature Dependence of Photochromic Switching of Dithienylethenes. J. Phys. Chem. C 2013, 117, 17623. <https://doi.org/10.1021/jp404925m>
  • Huzak M., Deleuze M. S.: Benchmark theoretical study of the electric polarizabilities of naphthalene, anthracene, and tetracene. The Journal of Chemical Physics 2013, 138, 024319. <https://doi.org/10.1063/1.4773018>
  • Kauczor Joanna, Norman Patrick, Saidi Wissam A.: Non-additivity of polarizabilities and van der Waals C6 coefficients of fullerenes. The Journal of Chemical Physics 2013, 138, 114107. <https://doi.org/10.1063/1.4795158>
  • Tassi M., Theophilou Iris, Thanos S.: Double excitations from modified Hartree Fock subsequent minimization scheme. The Journal of Chemical Physics 2013, 138, 124107. <https://doi.org/10.1063/1.4797466>
  • Musiał Monika, Kowalska-Szojda Katarzyna, Lyakh Dmitry I., Bartlett Rodney J.: Potential energy curves via double electron-attachment calculations: Dissociation of alkali metal dimers. The Journal of Chemical Physics 2013, 138, 194103. <https://doi.org/10.1063/1.4804164>
  • Cencek Wojciech, Szalewicz Krzysztof: On asymptotic behavior of density functional theory. The Journal of Chemical Physics 2013, 139, 024104. <https://doi.org/10.1063/1.4811833>
  • Wołcyrz Małgorzata M., Strasburger Krzysztof, Chojnacki Henryk: Two-photon annihilation rate of the positronic HCN molecule. Molecular Physics 2013, 111, 345. <https://doi.org/10.1080/00268976.2012.726377>
  • Fahleson Tobias, Kauczor Joanna, Norman Patrick, Coriani Sonia: The magnetic circular dichroism spectrum of the C60 fullerene. Molecular Physics 2013, 111, 1401. <https://doi.org/10.1080/00268976.2013.779394>
  • Baranowska-Łączkowska Angelika, Chmielewska Joanna, Pawłowski Filip, Rizzo Antonio: Applicability of medium-size basis sets in calculation of electric dipole dynamic polarisabilities and first hyperpolarisabilities of non-interacting molecules. Molecular Physics 2013, 111, 1462. <https://doi.org/10.1080/00268976.2013.788747>
  • Rebolini Elisa, Savin Andreas, Toulouse Julien: Electronic excitations from a linear-response range-separated hybrid scheme. Molecular Physics 2013, 111, 1219. <https://doi.org/10.1080/00268976.2013.794313>
  • Pelloni Stefano, Faglioni Francesco, Lazzeretti Paolo: Parity violation energies of C4H4X2 molecules for X = O, S, Se, Te and Po †. Molecular Physics 2013, 111, 2387. <https://doi.org/10.1080/00268976.2013.794396>
  • Rob Fazle, Szalewicz Krzysztof: Distributed molecular polarisabilities and asymptotic intermolecular interaction energies†. Molecular Physics 2013, 111, 1430. <https://doi.org/10.1080/00268976.2013.808770>
  • Woo Kim Hyun, Rhee Young Min: Molecule-specific determination of atomic polarizabilities with the polarizable atomic multipole model. J. Comput. Chem. 2012, 33, 1662. <https://doi.org/10.1002/jcc.22985>
  • Lehtola Jussi, Hakala Mikko, Sakko Arto, Hämäläinen Keijo: ERKALE-A flexible program package for X-ray properties of atoms and molecules. J  Comput Chem 2012, n/a. <https://doi.org/10.1002/jcc.22987>
  • Buenker Robert J., Liebermann Heinz-Peter: Ab initio study of the positronation of the CaO and SrO molecules including calculation of annihilation rates. J. Comput. Chem. 2012, 33, 1594. <https://doi.org/10.1002/jcc.22992>
  • Carmona-Espíndola Javier, Flores-Moreno Roberto, Köster Andreas M.: Static and dynamic first hyperpolarizabilities from time-dependent auxiliary density perturbation theory. Int. J. Quantum Chem. 2012, 112, 3461. <https://doi.org/10.1002/qua.24082>
  • Vidal Luciano N., Vazquez Pedro A. M.: CCSD study of anharmonic Raman cross sections of fundamental, overtone, and combination transitions. Int. J. Quantum Chem. 2012, 112, 3205. <https://doi.org/10.1002/qua.24144>
  • Barboza Cristina Aparecida, Vazquez Pedro Antonio Muniz, Mac-Leod Carey Desmond, Arratia-Perez Ramiro: A TD-DFT basis set and density functional assessment for the calculation of electronic excitation energies of fluorene. Int. J. Quantum Chem. 2012, 112, 3434. <https://doi.org/10.1002/qua.24300>
  • Sun Guang-Yan, Li Hai-Bin, Geng Yun, Su Zhong-Min: Potential of bifluorenylidene derivatives as nonfullerene small-molecule acceptor for heterojunction organic photovoltaics: a density functional theory study. Theor Chem Accounts 2012, 131, 1099. <https://doi.org/10.1007/s00214-012-1099-9>
  • Vidal Luciano N., Vazquez Pedro A. M.: Electrically polarized valence basis sets for the SBKJC effective core potential developed for calculations of dynamic polarizabilities and Raman intensities. Theor Chem Acc 2012, 131, 1111. <https://doi.org/10.1007/s00214-012-1111-4>
  • Fišanová Jana, Černušák Ivan, Kellö Vladimír: Ab initio calculations of molecular properties of low–lying electronic states of 2–cyclopenten–1–one – link with biological activity. J Mol Model 2012, 18, 4751. <https://doi.org/10.1007/s00894-012-1477-1>
  • Birin K. P., Dunin D. S., Kotov V. Yu., Nelyubina Yu. V.: Ion aggregation of methylpyrazinium iodide and its derivatives in crystals and in solutions of nonpolar solvents. Russ Chem Bull 2012, 61, 343. <https://doi.org/10.1007/s11172-012-0047-0>
  • Ostoji�� Bojana D., ��or��evi�� Dragana S.: The electronic properties of trimethylnaphthalenes as properties for the prediction of biodegradation rates: Ab initio and DFT study. Chemosphere 2012. <https://doi.org/10.1016/j.chemosphere.2012.02.071>
  • Joshi Sayali P., Dutta Achintya Kumar, Pal Sourav, Vaval Nayana: Extended coupled cluster for Raman and infrared spectra of small molecules. Chemical Physics 2012, 403, 25. <https://doi.org/10.1016/j.chemphys.2012.04.017>
  • Pluta Tadeusz, Kolaski Maciej, Medved’ Miroslav, Budzák Šimon: Dipole moment and polarizability of the low-lying excited states of uracil. Chemical Physics Letters 2012, 546, 24. <https://doi.org/10.1016/j.cplett.2012.07.032>
  • Alparone Andrea: Dipole (hyper)polarizabilities of fluorinated benzenes: An ab initio investigation. Journal of Fluorine Chemistry 2012, 144, 94. <https://doi.org/10.1016/j.jfluchem.2012.07.016>
  • Coriani Sonia, Fransson Thomas, Christiansen Ove, Norman Patrick: Asymmetric-Lanczos-Chain-Driven Implementation of Electronic Resonance Convergent Coupled-Cluster Linear Response Theory. J. Chem. Theory Comput. 2012, 8, 1616. <https://doi.org/10.1021/ct200919e>
  • Wen Shuhao, Beran Gregory J. O.: Crystal Polymorphism in Oxalyl Dihydrazide: Is Empirical DFT-D Accurate Enough?. J. Chem. Theory Comput. 2012, 8, 2698. <https://doi.org/10.1021/ct300484h>
  • Kazakov Andrei, McLinden Mark O., Frenkel Michael: Computational Design of New Refrigerant Fluids Based on Environmental, Safety, and Thermodynamic Characteristics. Ind. Eng. Chem. Res. 2012, 120917100332. <https://doi.org/10.1021/ie3016126>
  • Bull James N., Harland Peter W., Vallance Claire: Absolute Total Electron Impact Ionization Cross-Sections for Many-Atom Organic and Halocarbon Species. J. Phys. Chem. A 2012, 116, 767. <https://doi.org/10.1021/jp210294p>
  • Jabłoński Mirosław, Palusiak Marcin: Nature of a Hydride–Halogen Bond. A SAPT-, QTAIM-, and NBO-Based Study. J. Phys. Chem. A 2012, 116, 2322. <https://doi.org/10.1021/jp211606t>
  • Heckel John C., Weisman Andrew L., Schneebeli Severin T., Hall Michelle Lynn, Sherry Leif J., Stranahan Sarah M., DuBay Kateri H., Friesner Richard A., Willets Katherine A.: Polarized Raman Spectroscopy of Oligothiophene Crystals To Determine Unit Cell Orientation. J. Phys. Chem. A 2012, 116, 6804. <https://doi.org/10.1021/jp304192v>
  • Gupta Kartick, Ghanty Tapan K., Ghosh Swapan K.: Polarizability, Ionization Potential, and Softness of Water and Methanol Clusters: An Interrelation. J. Phys. Chem. A 2012, 116, 6831. <https://doi.org/10.1021/jp3048357>
  • Gorski Alexandr, Gawinkowski Sylwester, Herbich Jerzy, Krauss Oliver, Brutschy Bernhard, Thummel Randolph P., Waluk Jacek: 1H-Pyrrolo[3,2-h]quinoline: A Benchmark Molecule for Reliable Calculations of Vibrational Frequencies, IR Intensities, and Raman Activities. J. Phys. Chem. A 2012, 116, 11973. <https://doi.org/10.1021/jp309618b>
  • Wen Shuhao, Nanda Kaushik, Huang Yuanhang, Beran Gregory J. O.: Practical quantum mechanics-based fragment methods for predicting molecular crystal properties. PCCP 2012, 14, 7578. <https://doi.org/10.1039/c2cp23949c>
  • Baranowska-Łączkowska Angelika, Łączkowski Krzysztof Z., Fernández Berta: Accurate calculation of the intensity dependence of the refractive index using polarized basis sets. The Journal of Chemical Physics 2012, 136, 024302. <https://doi.org/10.1063/1.3674286>
  • Musiał Monika: Multireference Fock space coupled cluster method in the effective and intermediate Hamiltonian formulation for the (2,0) sector. The Journal of Chemical Physics 2012, 136, 134111. <https://doi.org/10.1063/1.3700438>
  • Skomorowski Wojciech, Pawłowski Filip, Koch Christiane P., Moszynski Robert: Rovibrational dynamics of the strontium molecule in the AΣu+1, c3Πu, and aΣu+3 manifold from state-of-the-art ab initio calculations. The Journal of Chemical Physics 2012, 136, 194306. <https://doi.org/10.1063/1.4713939>
  • Góra Robert W., Zaleśny Robert, Kozłowska Justyna, Naciążek Paulina, Roztoczyńska Agnieszka, Strasburger Krzysztof, Bartkowiak Wojciech: Electric dipole (hyper)polarizabilities of spatially confined LiH molecule. The Journal of Chemical Physics 2012, 137, 094307. <https://doi.org/10.1063/1.4748144>
  • Small David W., Head-Gordon Martin: A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking. The Journal of Chemical Physics 2012, 137, 114103. <https://doi.org/10.1063/1.4751485>
  • Musiał Monika, Olszówka Marta, Lyakh Dmitry I., Bartlett Rodney J.: The equation-of-motion coupled cluster method for triple electron attached states. The Journal of Chemical Physics 2012, 137, 174102. <https://doi.org/10.1063/1.4763354>
  • Brabec Jiří, Bhaskaran-Nair Kiran, Govind Niranjan, Pittner Jiří, Kowalski Karol: Communication: Application of state-specific multireference coupled cluster methods to core-level excitations. J. Chem. Phys. 2012, 137, 171101. <https://doi.org/10.1063/1.4764355>
  • Melo Juan I., Maldonado Alejandro F., Aucar Gustavo A.: Relativistic effects on nuclear magnetic shieldings of CHnX4−n and CHXYZ (X, Y, Z = H, F, Cl, Br, I). The Journal of Chemical Physics 2012, 137, 214319. <https://doi.org/10.1063/1.4768470>
  • Bhaskaran-Nair Kiran, Kowalski Karol: Note: Excited state studies of ozone using state-specific multireference coupled cluster methods. The Journal of Chemical Physics 2012, 137, 216101. <https://doi.org/10.1063/1.4769775>
  • Li Qingzhong, Li Ran, Liu Xiaofeng, Cheng Jianbo, Li Wenzuo: Ab initio study of synergetic effects of two strong interactions of cation–π interaction and lithium bond in M+ ··· phenyl lithium ··· N (M = Li, Na, K; N = H2O and NH3) complex. Mole Phys 2012, 110, 457. <https://doi.org/10.1080/00268976.2012.655793>
  • Baranowska-Ła¸czkowska Angelika, Fernández Berta, Rizzo Antonio, Jansík Branislav: New basis sets for the evaluation of the CO–Ne van der Waals complex interaction induced electric dipole moment and polarizability surfaces. Molecular Physics 2012, 110, 2503. <https://doi.org/10.1080/00268976.2012.702933>
  • Čurík R, Čársky P: Vibrationally inelastic collisions of slow electrons with polyatomic molecules. J. Phys.: Conf. Ser. 2012, 399, 012003. <https://doi.org/10.1088/1742-6596/399/1/012003>
  • Čurík R., Čársky P., Allan M.: Vibrational excitation of cyclopropane by electron impact: An experimental test of the discrete-momentum-representation theory with density-functional-theory approximation of polarization and correlation. Phys. Rev. A 2012, 86. <https://doi.org/10.1103/PhysRevA.86.062709>
  • Rappoport Dmitrij: Basis-Set Quality and Basis-Set Bias in Molecular Property Calculations. chem phys chem 2011, 12, 3404. <https://doi.org/10.1002/cphc.201100502>
  • Liu Zeyu, Lu Guo-Yuan, Ma Jing: Tuning the absorption spectra and nonlinear optical properties of D-π-A azobenzene derivatives by changing the dipole moment and conjugation length: a theoretical study. J Phys Org Chem 2011, 24, 568. <https://doi.org/10.1002/poc.1792>
  • Sylvester-Hvid Kristian O., Mikkelsen Kurt V., Ratner Mark A.: The iterative self-consistent reaction-field method: The refractive index of pure water. Int J Quantum Chem 2011, 111, 904. <https://doi.org/10.1002/qua.22897>
  • Baranowska Angelika, Fernández Berta, Sadlej Andrzej J.: Importance of electron correlation effects and basis set superposition error in calculations of interaction energies and interaction-induced electric properties in hydrogen-bonded complexes: a model study. Theor Chem Acc 2011, 128, 555. <https://doi.org/10.1007/s00214-010-0817-4>
  • Pagola Gabriel I., Ferraro Marta B., Pelloni Stefano, Lazzeretti Paolo, Sauer Stephan P. A.: Electric field effects on nuclear spin–spin coupling tensors and chiral discrimination via NMR spectroscopy. Theor Chem Acc 2011, 129, 359. <https://doi.org/10.1007/s00214-010-0851-2>
  • Korona Tatiana: The effect of local approximations on first-order properties from expectation-value coupled cluster theory. Theor Chem Acc 2011, 129, 15. <https://doi.org/10.1007/s00214-010-0872-x>
  • Pathak Arup Kumar: Theoretical study on microhydration of ion: Structure and polarizability. Chemical Phys 2011, 384, 52. <https://doi.org/10.1016/j.chemphys.2011.05.010>
  • Capelo Silvia Bouzón, Baranowska-Łączkowska Angelika, Fernández Berta: New bases for the evaluation of interaction energies: An ab initio study of the CO–Ne van der Waals complex intermolecular potential and ro-vibrational spectrum. Chemical Phys 2011, 386, 88. <https://doi.org/10.1016/j.chemphys.2011.06.027>
  • Alparone Andrea: Comparative study of CCSD(T) and DFT methods: Electronic (hyper)polarizabilities of glycine. Chemical Physics Letters 2011, 514, 21. <https://doi.org/10.1016/j.cplett.2011.08.010>
  • Magdalena Szostak M., Chojnacki Henryk: Charged polaron-enhanced circular dichroism of optically nonlinear 3-nitroaniline crystal. Optic Mater 2011, 33, 1395. <https://doi.org/10.1016/j.optmat.2011.02.020>
  • Söderhjelm Pär, Kongsted Jacob, Ryde Ulf: Conformational Dependence of Isotropic Polarizabilities. J Chem Theory Comput 2011, 7, 1404. <https://doi.org/10.1021/ct100714e>
  • Ma Wenjing, Krishnamoorthy Sriram, Villa Oreste, Kowalski Karol: GPU-Based Implementations of the Noniterative Regularized-CCSD(T) Corrections: Applications to Strongly Correlated Systems. J Chem Theory Comput 2011, 7, 1316. <https://doi.org/10.1021/ct1007247>
  • Fradelos Georgios, Lutz Jesse J., Wesołowski Tomasz A., Piecuch Piotr, Włoch Marta: Embedding vs Supermolecular Strategies in Evaluating the Hydrogen-Bonding-Induced Shifts of Excitation Energies. J Chem Theory Comput 2011, 7, 1647. <https://doi.org/10.1021/ct200101x>
  • Lopata Kenneth, Govind Niranjan: Modeling Fast Electron Dynamics with Real-Time Time-Dependent Density Functional Theory: Application to Small Molecules and Chromophores. J Chem Theory Comput 2011, 7, 1344. <https://doi.org/10.1021/ct200137z>
  • Musiał Monika, Kucharski Stanisław A., Bartlett Rodney J.: Multireference Double Electron Attached Coupled Cluster Method with Full Inclusion of the Connected Triple Excitations: MR-DA-CCSDT. J Chem Theory and Comput 2011, 7, 3088. <https://doi.org/10.1021/ct200195q>
  • Kowalski K., Olson R. M., Krishnamoorthy S., Tipparaju V., Aprà E.: Role of Many-Body Effects in Describing Low-Lying Excited States of π-Conjugated Chromophores: High-Level Equation-of-Motion Coupled-Cluster Studies of Fused Porphyrin Systems. J Chem Theory and Comput 2011, 7, 2200. <https://doi.org/10.1021/ct200217y>
  • Wen Shuhao, Beran Gregory J. O.: Accurate Molecular Crystal Lattice Energies from a Fragment QM/MM Approach with On-the-Fly Ab Initio Force Field Parametrization. J Chem Theory and Comput 2011, 7, 3733. <https://doi.org/10.1021/ct200541h>
  • Granatier Jaroslav, Lazar Petr, Otyepka Michal, Hobza Pavel: The Nature of the Binding of Au, Ag, and Pd to Benzene, Coronene, and Graphene: From Benchmark CCSD(T) Calculations to Plane-Wave DFT Calculations. J Chem Theory and Comput 2011, 7, 3743. <https://doi.org/10.1021/ct200625h>
  • Holt Asbjørn, Karlström Gunnar, Hermida-Ramón José Manuel: Calculation of the Molecular and Atomic Properties of Selected Anions in Water. Chem B 2011, 115, 1098. <https://doi.org/10.1021/jp1107763>
  • Chávez-Calvillo Rodrigo, Hernández-Trujillo Jesús: Quantum Molecular Dynamics of the Topological Properties of the Electron Density: Charge Transfer in H3+ and LiF. J Phys Chem A 2011, 115, 13036. <https://doi.org/10.1021/jp205003y>
  • Halo M., Casassa S., Maschio L., Pisani C., Dovesi R., Ehinon D., Baraille I., Rérat M., Usvyat D.: Periodic ab initio estimates of the dispersive interaction between molecular nitrogen and a monolayer of hexagonal BN. Phys Chem Chem Phys 2011, 13, 4434. <https://doi.org/10.1039/c0cp01687j>
  • Ostojić B., Bunker P. R., Schwerdtfeger P., Assadollahzadeh B., Jensen Per: The predicted spectrum of the hypermetallic molecule MgOMg. Phys Chem Chem Phys 2011, 13, 7546. <https://doi.org/10.1039/c0cp02996c>
  • Eizaguirre Ane, Mó Otília, Yáñez Manuel, Salpin Jean-Yves: Modeling the interactions between peptide functions and Sr2+: formamide–Sr2+ reactions in the gas phase. PCCP 2011, 13, 18409. <https://doi.org/10.1039/c1cp21578g>
  • de Wergifosse Marc, Champagne Benoı̂t: Electron correlation effects on the first hyperpolarizability of push–pull π-conjugated systems. J Chem Phys 2011, 134, 074113. <https://doi.org/10.1063/1.3549814>
  • Ruuska Henna, Arola Eero, Kortelainen Tommi, Rantala Tapio T., Kannus Kari, Valkealahti Seppo: A density functional study on dielectric properties of acrylic acid grafted polypropylene. The Journal of Chemical Physics 2011, 134, 134904. <https://doi.org/10.1063/1.3556704>
  • Musiał Monika, Perera Ajith, Bartlett Rodney J.: Multireference coupled-cluster theory: The easy way. The Journal of Chemical Physics 2011, 134, 114108. <https://doi.org/10.1063/1.3567115>
  • Limacher Peter A., Li Qingxu, Lüthi Hans P.: On the effect of electron correlation on the static second hyperpolarizability of π conjugated oligomer chains. The Journal of Chemical Physics 2011, 135, 014111. <https://doi.org/10.1063/1.3603967>
  • Musiał Monika, Bartlett Rodney J.: Multi-reference Fock space coupled-cluster method in the intermediate Hamiltonian formulation for potential energy surfaces. The Journal of Chemical Physics 2011, 135, 044121. <https://doi.org/10.1063/1.3615500>
  • Alkorta Ibon, Elguero José, Provasi Patricio F., Pagola Gabriel I., Ferraro Marta B.: Electric field effects on nuclear magnetic shielding of the 1:1 and 2:1 (homo and heterochiral) complexes of XOOX′ (X, X′ = H, CH3) with lithium cation and their chiral discrimination. The Journal of Chemical Physics 2011, 135, 104116. <https://doi.org/10.1063/1.3632086>
  • Dimitrovski Darko, Abu-samha Mahmoud, Madsen Lars Bojer, Filsinger Frank, Meijer Gerard, Küpper Jochen, Holmegaard Lotte, Kalhøj Line, Nielsen Jens H., Stapelfeldt Henrik: Ionization of oriented carbonyl sulfide molecules by intense circularly polarized laser pulses. Phys. Rev. A 2011, 83. <https://doi.org/10.1103/PhysRevA.83.023405>
  • Modesto-Costa Lucas, Coutinho Kaline, Mukherjee Prasanta K., Canuto Sylvio: Combining Monte Carlo simulation and density-functional theory to describe the spectral changes of Na 2 in liquid helium. Phys. Rev. A 2011, 83. <https://doi.org/10.1103/PhysRevA.83.042515>
  • Kaminský Jakub, Raich Ivan, Tomčáková Kateřina, Bouř Petr: Conformational behavior of simple furanosides studied by optical rotation. J. Comput. Chem. 2010, 31, 2213. <https://doi.org/10.1002/jcc.21511>
  • Granatier Jaroslav, Urban Miroslav, Sadlej Andrzej J.: ‘Relativistic bond’ in complexes of Cu, Ag, and Au elements with phosphine. Chemical Physics Letters 2010, 484, 154. <https://doi.org/10.1016/j.cplett.2009.11.034>
  • Labidi N.S., Djebaili A.: Enhancement of molecular polarizabilities by the push–pull mechanism: A DFT study of substituted hexatriene. Mater Sci & Eng B 2010, 169, 28. <https://doi.org/10.1016/j.mseb.2009.12.043>
  • Hernández-Rivera Samuel P., Castillo-Chará Jairo: Ab initio, DFT calculation and vibrational analysis of 2,4,6-trinitrotoluene. Vib Spect 2010, 53, 248. <https://doi.org/10.1016/j.vibspec.2010.04.002>
  • Gupta Kartick, Ghanty Tapan K., Ghosh Swapan K.: Excited state polarizabilities of methanol clusters. Phys Chem Chem Phys 2010, 12, 2929. <https://doi.org/10.1039/b916502a>
  • Baranowska Angelika, Zawada Agnieszka, Fernández Berta, Bartkowiak Wojciech, Kędziera Dariusz, Kaczmarek-Kędziera Anna: Interaction-induced electric properties and cooperative effects in model systems. Phys. Chem. Chem. Phys. 2010, 12, 852. <https://doi.org/10.1039/B916993H>
  • Wang Cong, Straka Michal, Pyykkö Pekka: Formulations of the closed-shell interactions in endohedral systems. Phys. Chem. Chem. Phys. 2010, 12, 6187. <https://doi.org/10.1039/b922808j>
  • Korona Tatiana: XCC2—a new coupled cluster model for the second-order polarization propagator. Phys Chem Chem Phys 2010, 12, 14977. <https://doi.org/10.1039/c0cp00474j>
  • Baranowska Angelika, Capelo Silvia Bouzón, Fernández Berta: New basis sets for the evaluation of interaction energies: an ab initio study of the He–He, Ne–Ne, Ar–Ar, He–Ne, He–Ar and Ne–Ar van der Waals complex internuclear potentials and ro-vibrational spectra. Phys Chem Chem Phys 2010, 12, 13586. <https://doi.org/10.1039/c0cp00535e>
  • Kowalski Karol, Krishnamoorthy Sriram, Villa Oreste, Hammond Jeff R., Govind Niranjan: Active-space completely-renormalized equation-of-motion coupled-cluster formalism: Excited-state studies of green fluorescent protein, free-base porphyrin, and oligoporphyrin dimer. The Journal of Chemical Physics 2010, 132, 154103. <https://doi.org/10.1063/1.3385315>
  • Villaume Sebastien, Saue Trond, Norman Patrick: Linear complex polarization propagator in a four-component Kohn–Sham framework. The Journal of Chemical Physics 2010, 133, 064105. <https://doi.org/10.1063/1.3461163>
  • Patkowski Konrad, Szalewicz Krzysztof: Argon pair potential at basis set and excitation limits. The Journal of Chemical Physics 2010, 133, 094304. <https://doi.org/10.1063/1.3478513>
  • Carmona-Espíndola Javier, Flores-Moreno Roberto, Köster Andreas M.: Time-dependent auxiliary density perturbation theory. The Journal of Chemical Physics 2010, 133, 084102. <https://doi.org/10.1063/1.3478551>
  • Rappoport Dmitrij, Furche Filipp: Property-optimized Gaussian basis sets for molecular response calculations. The Journal of Chemical Physics 2010, 133, 134105. <https://doi.org/10.1063/1.3484283>
  • Musiał Monika: The excited, ionized and electron attached states within the EOM-CC approach with full inclusion of connected triple excitations. Molec Phys 2010, 108, 2921. <https://doi.org/10.1080/00268976.2010.510854>
  • Meissner L.: Multi-reference many-body perturbation theory and coupled cluster developments. Molec Phys 2010, 108, 2961. <https://doi.org/10.1080/00268976.2010.522605>
  • Puzzarini Cristina, Stanton John F., Gauss Jürgen: Quantum-chemical calculation of spectroscopic parameters for rotational spectroscopy. Int Rev Phys Chem 2010, 29, 273. <https://doi.org/10.1080/01442351003643401>
  • Čurík R, Šulc M: Towards efficient ab initio calculations of electron scattering by polyatomic molecules: III. Modelling correlation–polarization interactions. J Phys B At Mol Opt Phys 2010, 43, 175205. <https://doi.org/10.1088/0953-4075/43/17/175205>
  • Jones Marc, Tennyson Jonathan: On the use of pseudostates to calculate molecular polarizabilities. J Phys B At Mol Opt Phys 2010, 43, 045101. <https://doi.org/10.1088/0953-4075/43/4/045101>
  • Iliaš Miroslav, Kellö Vladimír, Urban Miroslav: Relativistic effects in atomic and molecular properties. Acta Physica Slovaca Reviews and Tutorials 2010, 60, 259. <https://doi.org/10.2478/v10155-010-0003-1>
  • Baranowska Angelika, Sadlej Andrzej J.: Polarized basis sets for accurate calculations of static and dynamic electric properties of molecules. J Comput Chem 2009, NA. <https://doi.org/10.1002/jcc.21348>
  • Bougeard Daniel, Smirnov Konstantin S.: Calculation of off-resonance Raman scattering intensities with parametric models. J Raman Spectrosc 2009, 40, 1704. <https://doi.org/10.1002/jrs.2527>
  • Campos C. T., Jorge F. E.: Basis set convergence of electric properties in HF and DFT calculations of nucleic acid bases. Int J Quantum Chem 2009, 109, 285. <https://doi.org/10.1002/qua.21792>
  • Čársky Petr: Density fitting for derivatives of Coulomb integrals in ab initio calculations using mixed Gaussian and plane-wave basis. Int J Quantum Chem 2009, 109, 1237. <https://doi.org/10.1002/qua.21930>
  • Arruda Priscilla M., Canal Neto A., Jorge F. E.: Some considerations about Gaussian basis sets for electric property calculations. Int J Quantum Chem 2009, 109, 1189. <https://doi.org/10.1002/qua.21934>
  • Byrd Jason N., Montgomery John A., Michels H. Harvey, Côté Robin: Potential energy surface of the 12 A′ Li2 + Li doublet ground state. Int J Quantum Chem 2009, 109, 3112. <https://doi.org/10.1002/qua.22063>
  • Černušák Ivan, Aranyosiová Monika, Vollárová Ol'Ga, Velič Dušan, Kirdajová Ol'Ga, Benko Ján: Interaction of monovalent cations with acetonitrile. Int J Quantum Chem 2009, 109, 2365. <https://doi.org/10.1002/qua.22242>
  • Salazar Mary C., Hernández Antonio Jose: Ab initio excitation spectrum of the weak H···CO interaction. Theor Chem Acc 2009, 122, 43. <https://doi.org/10.1007/s00214-008-0483-y>
  • Holka F., Avramopoulos A., Loboda O., Kellö V., Papadopoulos M.G.: The (hyper)polarizabilities of AuXeF and XeAuF. Chemical Physics Letters 2009, 472, 185. <https://doi.org/10.1016/j.cplett.2009.03.024>
  • Cukras Janusz, Antušek Andrej, Holka Filip, Sadlej Joanna: Static electric polarizabilities and first hyperpolarizabilities of molecular ions RgH+ (Rg=He, Ne, Ar, Kr, Xe): ab initio study. Chemical Physics Letters 2009, 474, 258. <https://doi.org/10.1016/j.cplett.2009.04.076>
  • Ipatov Andrei, Cordova Felipe, Doriol Lo��c Joubert, Casida Mark E.: Excited-state spin-contamination in time-dependent density-functional theory for molecules with open-shell ground states. Journal of Molecular Structure: THEOCHEM 2009, 914, 60. <https://doi.org/10.1016/j.theochem.2009.07.036>
  • Paschoal Diego, Costa Marcello F., Junqueira Georgia M.A., Santos H��lio F. Dos: Ab initio calculation of electric properties for the BH, CO, CS and N2 molecules. Journal of Molecular Structure: THEOCHEM 2009, 913, 200. <https://doi.org/10.1016/j.theochem.2009.07.042>
  • Gupta Vineet, Smirnov Konstantin S., Bougeard Daniel, Tandon Poonam: Electro-Optical Parameters for Computation of Nonresonance Raman Scattering Intensities of Peptides. J. Chem. Theory Comput. 2009, 5, 1369. <https://doi.org/10.1021/ct800510y>
  • Borgoo Alex, Tozer David J., Geerlings Paul, De Proft Frank: Confinement effects on excitation energies and regioselectivity as probed by the Fukui function and the molecular electrostatic potential. Phys Chem Chem Phys 2009, 11, 2862. <https://doi.org/10.1039/b820114e>
  • Jayatilaka Dylan, Munshi Parthapratim, Turner Michael J., Howard Judith A. K., Spackman Mark A.: Refractive indices for molecular crystals from the response of X-ray constrained Hartree–Fock wavefunctions. Phys Chem Chem Phys 2009, 11, 7209. <https://doi.org/10.1039/b906072c>
  • Noy Agnes, Soteras Ignacio, Javier Luque F., Orozco Modesto: The impact of monovalent ion force field model in nucleic acids simulations. Phys Chem Chem Phys 2009, 11, 10596. <https://doi.org/10.1039/b912067j>
  • Bast Radovan, Saue Trond, Henriksson Johan, Norman Patrick: Role of noncollinear magnetization for the first-order electric-dipole hyperpolarizability at the four-component Kohn–Sham density functional theory level. The Journal of Chemical Physics 2009, 130, 024109. <https://doi.org/10.1063/1.3054302>
  • Kong Liguo, Shamasundar K. R., Demel Ondrej, Nooijen Marcel: State specific equation of motion coupled cluster method in general active space. The Journal of Chemical Physics 2009, 130, 114101. <https://doi.org/10.1063/1.3089302>
  • Kowalski Karol: Nested variant of the method of moments of coupled cluster equations for vertical excitation energies and excited-state potential energy surfaces. The Journal of Chemical Physics 2009, 130, 194110. <https://doi.org/10.1063/1.3132592>
  • Hammond Jeff R., Kowalski Karol: Parallel computation of coupled-cluster hyperpolarizabilities. The Journal of Chemical Physics 2009, 130, 194108. <https://doi.org/10.1063/1.3134744>
  • Limacher Peter A., Mikkelsen Kurt V., Lüthi Hans Peter: On the accurate calculation of polarizabilities and second hyperpolarizabilities of polyacetylene oligomer chains using the CAM-B3LYP density functional. The Journal of Chemical Physics 2009, 130, 194114. <https://doi.org/10.1063/1.3139023>
  • Bytautas Laimutis, Ruedenberg Klaus: Ab initio potential energy curve of F2. IV. Transition from the covalent to the van der Waals region: Competition between multipolar and correlation forces. The Journal of Chemical Physics 2009, 130, 204101. <https://doi.org/10.1063/1.3139114>
  • Luis Josep M., Reis Heribert, Papadopoulos Manthos, Kirtman Bernard: Treatment of nonlinear optical properties due to large amplitude anharmonic vibrational motions: Umbrella motion in NH3. The Journal of Chemical Physics 2009, 131, 034116. <https://doi.org/10.1063/1.3171615>
  • Henderson Thomas M., Izmaylov Artur F., Scalmani Giovanni, Scuseria Gustavo E.: Can short-range hybrids describe long-range-dependent properties?. The Journal of Chemical Physics 2009, 131, 044108. <https://doi.org/10.1063/1.3185673>
  • Borini Stefano, Limacher Peter A., Lüthi Hans Peter: A systematic analysis of the structure and (hyper)polarizability of donor-acceptor substituted polyacetylenes using a Coulomb-attenuating density functional. The Journal of Chemical Physics 2009, 131, 124105. <https://doi.org/10.1063/1.3216825>
  • Tajti Attila, Szalay Péter G.: Analytic evaluation of the nonadiabatic coupling vector between excited states using equation-of-motion coupled-cluster theory. The Journal of Chemical Physics 2009, 131, 124104. <https://doi.org/10.1063/1.3232011>
  • Kita Yukiumi, Maezono Ryo, Tachikawa Masanori, Towler Mike, Needs Richard J.: Ab initio quantum Monte Carlo study of the positronic hydrogen cyanide molecule. The Journal of Chemical Physics 2009, 131, 134310. <https://doi.org/10.1063/1.3239502>
  • Hansen Mikkel Bo, Christiansen Ove, Hättig Christof: Automated calculation of anharmonic vibrational contributions to first hyperpolarizabilities: Quadratic response functions from vibrational configuration interaction wave functions. The Journal of Chemical Physics 2009, 131, 154101. <https://doi.org/10.1063/1.3246349>
  • Shi Weiping, Staroverov Viktor N., Lipson R. H.: Photodissociation of the geometric isomers of 1,2-dibromoethylene. The Journal of Chemical Physics 2009, 131, 154304. <https://doi.org/10.1063/1.3246824>
  • Hammond Jeff R., Govind Niranjan, Kowalski Karol, Autschbach Jochen, Xantheas Sotiris S.: Accurate dipole polarizabilities for water clusters n=2–12 at the coupled-cluster level of theory and benchmarking of various density functionals. The Journal of Chemical Physics 2009, 131, 214103. <https://doi.org/10.1063/1.3263604>
  • Musiał Monika, Kucharski Stanisław A., Zerzucha Piotr, Kuś Tomasz, Bartlett Rodney J.: Excited and ionized states of the ozone molecule with full triples coupled cluster methods. J Chem Phys 2009, 131, 194104. <https://doi.org/10.1063/1.3265770>
  • Torrent M., Zwanziger J. W.: First-Principles Calculation of Electric Field Gradients in Metals, Semiconductors, and Insulators. Appl Magn Reson 2008, 33, 447. <https://doi.org/10.1007/s00723-008-0080-1>
  • Misquitta Alston J., Welch Gareth W.A., Stone Anthony J., Price Sarah L.: A first principles prediction of the crystal structure of C6Br2ClFH2. Chemical Physics Letters 2008, 456, 105. <https://doi.org/10.1016/j.cplett.2008.02.113>
  • de Oliveira P.J.P., Jorge F.E.: Augmented Gaussian basis set of quintuple zeta valence quality for H and from Li to Ar: Applications in DFT calculations of molecular electric properties. Chemical Physics Letters 2008, 463, 235. <https://doi.org/10.1016/j.cplett.2008.08.004>
  • Jensen Frank: Basis Set Convergence of Nuclear Magnetic Shielding Constants Calculated by Density Functional Methods. J. Chem. Theory Comput. 2008, 4, 719. <https://doi.org/10.1021/ct800013z>
  • Soteras Ignacio, Orozco Modesto, Luque F. Javier: Induction effects in metal cation–benzene complexes. Phys Chem Chem Phys 2008, 10, 2616. <https://doi.org/10.1039/b719461g>
  • Jiménez-Hoyos Carlos A., Janesko Benjamin G., Scuseria Gustavo E.: Evaluation of range-separated hybrid density functionals for the prediction of vibrational frequencies, infrared intensities, and Raman activities. Phys Chem Chem Phys 2008, 10, 6621. <https://doi.org/10.1039/b810877c>
  • Henriksson Johan, Saue Trond, Norman Patrick: Quadratic response functions in the relativistic four-component Kohn-Sham approximation. The Journal of Chemical Physics 2008, 128, 024105. <https://doi.org/10.1063/1.2816709>
  • Ruuska Henna, Arola Eero, Kannus Kari, Rantala Tapio T., Valkealahti Seppo: Feasibility of density functional methods to predict dielectric properties of polymers. The Journal of Chemical Physics 2008, 128, 064109. <https://doi.org/10.1063/1.2828511>
  • Flores-Moreno Roberto, Köster Andreas M.: Auxiliary density perturbation theory. The Journal of Chemical Physics 2008, 128, 134105. <https://doi.org/10.1063/1.2842103>
  • Schreiber Marko, Silva-Junior Mario R., Sauer Stephan P. A., Thiel Walter: Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3. The Journal of Chemical Physics 2008, 128, 134110. <https://doi.org/10.1063/1.2889385>
  • Kirtman Bernard, Luis Josep M.: Simple finite field nuclear relaxation method for calculating vibrational contribution to degenerate four-wave mixing. The Journal of Chemical Physics 2008, 128, 114101. <https://doi.org/10.1063/1.2889950>
  • Suponitsky Kyrill Yu., Tafur Sergio, Masunov Artëm E.: Applicability of hybrid density functional theory methods to calculation of molecular hyperpolarizability. The Journal of Chemical Physics 2008, 129, 044109. <https://doi.org/10.1063/1.2936121>
  • Olejniczak Małgorzata, Pecul Magdalena, Champagne Benoît, Botek Edith: Theoretical investigation on the linear and nonlinear susceptibilities of urea crystal. The Journal of Chemical Physics 2008, 128, 244713. <https://doi.org/10.1063/1.2938376>
  • Musial Monika, Bartlett Rodney J.: Multireference Fock-space coupled-cluster and equation-of-motion coupled-cluster theories: The detailed interconnections. The Journal of Chemical Physics 2008, 129, 134105. <https://doi.org/10.1063/1.2982788>
  • Pluta Tadeusz, Avramopoulos Aggelos, Papadopoulos Manthos G., Leszczynski Jerzy: On the origin of the large electron correlation contribution to the hyperpolarizabilities of some diacetylene rare gas compounds. The Journal of Chemical Physics 2008, 129, 144308. <https://doi.org/10.1063/1.2987303>
  • Kowalski Karol, Hammond Jeff R., de Jong Wibe A., Sadlej Andrzej J.: Coupled cluster calculations for static and dynamic polarizabilities of C60. The Journal of Chemical Physics 2008, 129, 226101. <https://doi.org/10.1063/1.3028541>
  • Lokshtanov S.E., Bussery-Honvault B., Vigasin A.A.: Extensive ab initio study of the integrated IR intensity in the N2 fundamental collision-induced band. Molec Phys 2008, 106, 1227. <https://doi.org/10.1080/00268970802089491>
  • Čurík R, Čársky P, Allan M: Vibrational excitation of methane by slow electrons revisited: theoretical and experimental study. J Phys B At Mol Opt Phys 2008, 41, 115203. <https://doi.org/10.1088/0953-4075/41/11/115203>
  • Čársky P, Čurík R: Vibrationally inelastic electron scattering in a two-channel approximation. J Phys B At Mol Opt Phys 2008, 41, 055203. <https://doi.org/10.1088/0953-4075/41/5/055203>
  • Paidarová Ivana, Čurík Roman, Sauer Stephan P. A.: Calculations of Polarizabilities and Their Gradients for Electron Energy-Loss Spectroscopy. Collect Czech Chem Commun 2008, 73, 1509. <https://doi.org/10.1135/cccc20081509>
  • Zanasi R., Pelloni S., Lazzeretti P.: Chiral discrimination via nuclear magnetic shielding polarisabilities from NMR spectroscopy: Theoretical study of (Ra)-1,3-dimethylallene, (2R)-2-methyloxirane, and (2R)-N-methyloxaziridine. J Comput Chem 2007, 28, 2159. <https://doi.org/10.1002/jcc.20708>
  • Čársky Petr: Efficient evaluation of Coulomb integrals in a mixed Gaussian and plane-wave basis. Int J Quantum Chem 2007, 107, 56. <https://doi.org/10.1002/qua.21062>
  • Baranowska Angelika, Siedlecka Magdalena, Sadlej Andrzej J.: Reduced-size polarized basis sets for calculations of molecular electric properties. IV. First-row transition metals. Theor Chem Acc 2007, 118, 959. <https://doi.org/10.1007/s00214-007-0379-2>
  • Buchachenko Alexei A., Chałasiński Grzegorz, Szczȩśniak Małgorzata M.: Diffuse basis functions for small-core relativistic pseudopotential basis sets and static dipole polarizabilities of selected lanthanides La, Sm, Eu, Tm and Yb. Struct Chem 2007, 18, 769. <https://doi.org/10.1007/s11224-007-9243-1>
  • Hernández-Trujillo Jesús, Cortés-Guzmán Fernando, Fang De-Chai, Bader Richard F. W.: Forces in molecules. Faraday Discuss. 2007, 135, 79. <https://doi.org/10.1039/B604996F>
  • Villaume Sébastien, Strich Alain, Daniel Chantal, Perera S. Ajith, Bartlett Rodney J.: A coupled cluster study of the electronic spectroscopy and photochemistry of Cr(CO)6. Phys Chem Chem Phys 2007, 9, 6115. <https://doi.org/10.1039/b709050a>
  • Musiał Monika, Bartlett Rodney J.: Addition by subtraction in coupled cluster theory. II. Equation-of-motion coupled cluster method for excited, ionized, and electron-attached states based on the nCC ground state wave function. The Journal of Chemical Physics 2007, 127, 024106. <https://doi.org/10.1063/1.2747245>
  • Rinkevicius Zilvinas, Jha Prakash Chandra, Oprea Corneliu I., Vahtras Olav, Ågren Hans: Time-dependent density functional theory for nonlinear properties of open-shell systems. The Journal of Chemical Physics 2007, 127, 114101. <https://doi.org/10.1063/1.2768357>
  • Luis Josep M., Torrent-Sucarrat Miquel, Christiansen Ove, Kirtman Bernard: Variational calculation of static and dynamic vibrational nonlinear optical properties. The Journal of Chemical Physics 2007, 127, 084118. <https://doi.org/10.1063/1.2770709>
  • Hammond Jeff R., Kowalski Karol, deJong Wibe A.: Dynamic polarizabilities of polyaromatic hydrocarbons using coupled-cluster linear response theory. J Chem Phys 2007, 127, 144105. <https://doi.org/10.1063/1.2772853>
  • Avramopoulos Aggelos, Serrano-Andrés Luis, Li Jiabo, Reis Heribert, Papadopoulos Manthos G.: Linear and nonlinear optical properties of some organoxenon derivatives. The Journal of Chemical Physics 2007, 127, 214102. <https://doi.org/10.1063/1.2800023>
  • P. O'Neill Darragh, Kállay Mihály, Gauss Jürgen: Analytic evaluation of Raman intensities in coupled-cluster theory. Molecular Physics 2007, 105, 2447. <https://doi.org/10.1080/00268970701516412>
  • Caló A, Kukk E, Huttula M, Nõmmiste E, Kisand V, Osmekhin S, Aksela H, Aksela S: VUV excitation and electronic decay of rubidium halide molecules. J Phys B At Mol Opt Phys 2007, 40, 2261. <https://doi.org/10.1088/0953-4075/40/12/004>
  • Kobus J, Moncrieff D, Wilson S: Comparison of the polarizabilities and hyperpolarizabilities obtained from finite basis set and finite difference Hartree–Fock calculations for diatomic molecules: III. The ground states of N2, CO and BF. J Phys B At Mol Opt Phys 2007, 40, 877. <https://doi.org/10.1088/0953-4075/40/5/005>
  • Kislov A. N., Larin A. V., Nikiforov A. E., Popov S. É.: Ab initio calculations of the structure and dynamics of perfect and imperfect MeF crystals (Me = Rb, K, Na). Phys Solid State 2007, 49, 1446. <https://doi.org/10.1134/S1063783407080070>
  • Kellö Vladimir, Sadlej Andrzej J.: The Nuclear Quadrupole Moment of 14N from Accurate Electric Field Gradient Calculations and Microwave Spectra of NP Molecule. Collect Czech Chem Commun 2007, 72, 64. <https://doi.org/10.1135/cccc20070064>
  • Sládkovic̆ová Mariana, Mach Pavel, Smrc̆ok L’ubomír, Rundlöf Håkan: DFT and neutron diffraction study of 1,6-anhydro-β-D-glucopyranose (levoglucosan). cent eur j chem 2007, 5, 55. <https://doi.org/10.2478/s11532-006-0058-5>
  • Smirnov Konstantin S., Bougeard Daniel: Quantum-chemical derivation of electro-optical parameters for alkanes. J Raman Spectrosc 2006, 37, 100. <https://doi.org/10.1002/jrs.1406>
  • Martin Bodo, Clark Timothy: Dispersion treatment for NDDO-based semiempirical MO techniques. Int J Quantum Chem 2006, 106, 1208. <https://doi.org/10.1002/qua.20856>
  • Barysz Maria, K??dziera Dariusz, Leszczyński Jerzy, Bilewicz Aleksander: Structure and hydrolysis of the heavy alkaline earth cations: Relativistic studies. Int J Quantum Chem 2006, 106, 2422. <https://doi.org/10.1002/qua.21038>
  • Labello Nicholas P., Ferreira Antonio M., Kurtz Henry A.: Correlated, relativistic, and basis set limit molecular polarizability calculations to evaluate an augmented effective core potential basis set. Int J Quantum Chem 2006, 106, 3140. <https://doi.org/10.1002/qua.21129>
  • Vidal Luciano N., Vazquez Pedro A.M.: Frequency dependent Raman scattering activities of BeH2, MgH2, CaH2, SrH2, and H2O, H2S, H2Se, H2Te, evaluated by the ab initio relativistic four component method Dirac–Hartree–Fock. Chemical Phys 2006, 321, 209. <https://doi.org/10.1016/j.chemphys.2005.08.014>
  • Avramopoulos Aggelos, Jabłoński Mirosław, Papadopoulos Manthos G., Sadlej Andrzej J.: Linear and nonlinear electric properties and their dependence on the conformation and intramolecular H-bonding: A model study. Chemical Physics 2006, 328, 33. <https://doi.org/10.1016/j.chemphys.2006.06.005>
  • Jana Debasis, Datta Dipayan, Mukherjee Debashis: A novel VU-MRCC formalism for the simultaneous treatment of strong relaxation and correlation effects with applications to electron affinity of neutral radicals. Chemical Phys 2006, 329, 290. <https://doi.org/10.1016/j.chemphys.2006.08.025>
  • Reveles J. Ulises, Khanna Shiv N., K��ster Andreas M., Ipatov Andrei, Fouqueau Antony, Valle Carlos Perez del, Cordova Felipe, Casida Mark E., K��ster Andreas M., Vela Alberto, Jamorski Christine J��dicke, Rohr Daniel R., Gritsenko Oleg V., Baerends Evert Jan: Equivalent delocalized internal coordinates. Journal of Molecular Structure: THEOCHEM 2006, 762, 171. <https://doi.org/10.1016/j.theochem.2005.07.034>
  • Peach Michael J. G., Cohen Aron J., Tozer David J.: Influence of Coulomb-attenuation on exchange–correlation functional quality. Phys. Chem. Chem. Phys. 2006, 8, 4543. <https://doi.org/10.1039/B608553A>
  • Buchachenko Alexei A., Szczȩśniak Małgorzata M., Chałasiński Grzegorz: van der Waals interactions and dipole polarizabilities of lanthanides: Tm(F2)–He and Yb(S1)–He potentials. The Journal of Chemical Physics 2006, 124, 114301. <https://doi.org/10.1063/1.2176602>
  • Henriksson Johan, Ekström Ulf, Norman Patrick: On the evaluation of quadratic response functions at the four-component Hartree-Fock level: Nonlinear polarization and two-photon absorption in bromo- and iodobenzene. The Journal of Chemical Physics 2006, 124, 214311. <https://doi.org/10.1063/1.2204604>
  • Jiemchooroj Auayporn, Norman Patrick, Sernelius Bo E.: Electric dipole polarizabilities and C6 dipole-dipole dispersion coefficients for sodium clusters and C60. The Journal of Chemical Physics 2006, 125, 124306. <https://doi.org/10.1063/1.2348882>
  • Kowalski Karol: Excitation energies through the locally renormalized equation-of-motion formalism: Singles and doubles model. The Journal of Chemical Physics 2006, 125, 124101. <https://doi.org/10.1063/1.2355491>
  • Grinev T. A., Buchachenko A. A., Kłos J., Bieske E. J.: Ab initio potential energy surface, infrared spectra, and dynamics of the ion-molecule complexes between Br− and H2, D2, and HD. The Journal of Chemical Physics 2006, 125, 114313. <https://doi.org/10.1063/1.2355494>
  • Korona Tatiana, Jeziorski Bogumil: One-electron properties and electrostatic interaction energies from the expectation value expression and wave function of singles and doubles coupled cluster theory. The Journal of Chemical Physics 2006, 125, 184109. <https://doi.org/10.1063/1.2364489>
  • Whitten Andrew E., Jayatilaka Dylan, Spackman Mark A.: Effective molecular polarizabilities and crystal refractive indices estimated from x-ray diffraction data. The Journal of Chemical Physics 2006, 125, 174505. <https://doi.org/10.1063/1.2364897>
  • Bartlett Rodney J., Musiał Monika: Addition by subtraction in coupled-cluster theory: A reconsideration of the CC and CI interface and the nCC hierarchy. The Journal of Chemical Physics 2006, 125, 204105. <https://doi.org/10.1063/1.2387952>
  • Skwara B., Bartkowiak W., Góra* R. W., Niewodniczański W., Roszak S.: On the weak intermolecular interactions and their influence on the optical properties of unsaturated hydrocarbons. Part 1: Two-body interactions. Mole Phys 2006, 104, 2263. <https://doi.org/10.1080/00268970600654710>
  • Pito[nbreve]ák Michal, Neogrády Pavel, Kellö VladimÍr, Urban Miroslav: Optimized virtual orbitals for relativistic calculations: an alternative approach to the basis set construction for correlation calculations. Mole Phys 2006, 104, 2277. <https://doi.org/10.1080/00268970600662390>
  • Korona Tatiana, Przybytek Michał, Jeziorski Bogumil: Time-independent coupled cluster theory of the polarization propagator. Implementation and application of the singles and doubles model to dynamic polarizabilities and van der Waals constants†. Mole Phys 2006, 104, 2303. <https://doi.org/10.1080/00268970600673975>
  • Li Xiangzhu, Paldus Josef: Diagonal perturbative triple corrections to the general‐model‐space state‐universal coupled‐cluster method: Are they warranted and useful?. Molecular Physics 2006, 104, 2047. <https://doi.org/10.1080/00268976.2006.10384474>
  • Baraille I., Rérat M., Mora P.: Ab initiocalculations of the dispersion contribution to the physisorption potential: Application to theN2-BN system. Phys. Rev. B 2006, 73. <https://doi.org/10.1103/PhysRevB.73.075410>
  • Filik J., Harvey J. N., Allan N. L., May P. W., Dahl J. E. P., Liu S., Carlson R. M. K.: Raman spectroscopy of nanocrystalline diamond: Anab initioapproach. Phys. Rev. B 2006, 74. <https://doi.org/10.1103/PhysRevB.74.035423>
  • Jaquet R., Schneider F.: Dispersion of the ordinary refractive indices of smectic liquid crystals in free standing films. Phys. Rev. E 2006, 74. <https://doi.org/10.1103/PhysRevE.74.011708>
  • Benkova Zuzana, Sadlej Andrzej J., Oakes Roma E., Bell Steven E. J.: Reduced-size polarized basis sets for calculations of molecular electric properties. I. The basis set generation. J Comput Chem 2005, 26, 145. <https://doi.org/10.1002/jcc.20149>
  • Oakes Roma E., Bell Steven E. J., Benkova Zuzana, Sadlej Andrzej J.: Reduced-size polarized basis sets for calculations of molecular electric properties. II. Simulation of the Raman spectra. J Comput Chem 2005, 26, 154. <https://doi.org/10.1002/jcc.20158>
  • Labello Nicholas P., Ferreira Antonio M., Kurtz Henry A.: An augmented effective core potential basis set for the calculation of molecular polarizabilities. J Comput Chem 2005, 26, 1464. <https://doi.org/10.1002/jcc.20282>
  • Medveď Miroslav, Noga Jozef, Jacquemin Denis, Perpète Eric A.: Longitudinal NLO properties of C2H2, HCCF, and C2F2: Electron correlation and vibration effects. Int. J. Quantum Chem. 2005, 102, 209. <https://doi.org/10.1002/qua.20373>
  • Tu Yaoquan, Laaksonen Aatto: Quantum chemistry study of monomer electronic properties in water clusters and liquid water and methanol. Int J Quantum Chem 2005, 102, 888. <https://doi.org/10.1002/qua.20451>
  • Quinet Olivier: Vibrational spectroscopies: Description of general analytical TDHF schemes for their simulation. Int J Quantum Chem 2005, 104, 727. <https://doi.org/10.1002/qua.20524>
  • Vidal Luciano N., Vazquez Pedro A. M.: Determination of ab initio absolute Raman excitation profiles using linear response theory. Int J Quantum Chem 2005, 103, 632. <https://doi.org/10.1002/qua.20565>
  • Pecul Magdalena, Ruud Kenneth: Ab initio calculation of vibrational Raman optical activity. Int J Quantum Chem 2005, 104, 816. <https://doi.org/10.1002/qua.20601>
  • Zaleśny Robert, Bartkowiak Wojciech: Performance of the reduced-size polarized Z3PolX basis set in calculations of vibrational polarizabilities, infrared, and Raman intensities: Application to formaldehyde molecule. Int J Quantum Chem 2005, 104, 660. <https://doi.org/10.1002/qua.20652>
  • Chandrakumar K. R. S., Ghanty Tapan K., Ghosh Swapan K.: Ab initio studies on the polarizability of lithium clusters: Some unusual results. Int J Quantum Chem 2005, 105, 166. <https://doi.org/10.1002/qua.20678>
  • Pecul Magdalena: Density functional and coupled cluster calculations of dynamic hyperpolarizabilities and their geometry derivatives. Chemical Physics Letters 2005, 404, 217. <https://doi.org/10.1016/j.cplett.2005.01.057>
  • Kowalski Karol: Completely renormalized EOMCCSD(T) method employing independent optimization of the cluster product terms. Chemical Physics Letters 2005, 411, 306. <https://doi.org/10.1016/j.cplett.2005.06.024>
  • Bendazzoli Gian Luigi, Monari Antonio, Figari Giuseppe, Rui Marina, Costa Camilla, Magnasco Valerio: Frozen-core full-CI calculation of imaginary frequency-dependent dipole polarizabilities of ground state BeH2 and the C6 dispersion coefficients of its homodimer. Chemical Physics Letters 2005, 414, 51. <https://doi.org/10.1016/j.cplett.2005.08.014>
  • Asseily Gabriel A., Davies Robert P., Rzepa Henry S., White Andrew J. P.: A solid-state structural and theoretical study on the 1 ∶ 1 addition compounds of thioethers with dihalogens and interhalogens I–X (X = I, Br, Cl). New J. Chem. 2005, 29, 315. <https://doi.org/10.1039/B411873A>
  • Stevens F., Van Speybroeck V., Pauwels E., Vrielinck H., Callens F., Waroquier M.: Level of theory study of magnetic resonance parameters of chalcogen XY−(X, Y = O, S and Se) defects in alkali halides. Phys. Chem. Chem. Phys. 2005, 7, 240. <https://doi.org/10.1039/B412408A>
  • Chipot Christophe, Ángyán János G.: Continuing challenges in the parametrization of intermolecular force fields. Towards an accurate description of electrostatic and induction terms. New J. Chem. 2005, 29, 411. <https://doi.org/10.1039/B414280M>
  • Johansson Patrik: Illustrative direct ab initio calculations of surface Raman spectra. Phys Chem Chem Phys 2005, 7, 475. <https://doi.org/10.1039/b415535a>
  • Champagne Benoı^t, Botek Edith, Nakano Masayoshi, Nitta Tomoshige, Yamaguchi Kizashi: Basis set and electron correlation effects on the polarizability and second hyperpolarizability of model open-shell π-conjugated systems. J Chem Phys 2005, 122, 114315. <https://doi.org/10.1063/1.1880992>
  • Yu Zhenhong, Hammam Essam, Klemperer William: The (4,0) mode of HF dimer at 14700cm−1. The Journal of Chemical Physics 2005, 122, 194318. <https://doi.org/10.1063/1.1899623>
  • Torrent-Sucarrat Miquel, Luis Josep M., Kirtman Bernard: Variational calculation of vibrational linear and nonlinear optical properties. The Journal of Chemical Physics 2005, 122, 204108. <https://doi.org/10.1063/1.1909031>
  • Kordel Elena, Villani Cristian, Klopper Wim: Analytic calculation of first-order molecular properties at the explicitly correlated second-order Møller–Plesset level: Basis-set limits for the molecular quadrupole moments of BH and HF. The Journal of Chemical Physics 2005, 122, 214306. <https://doi.org/10.1063/1.1924591>
  • Włoch Marta, Gour Jeffrey R., Kowalski Karol, Piecuch Piotr: Extension of renormalized coupled-cluster methods including triple excitations to excited electronic states of open-shell molecules. The Journal of Chemical Physics 2005, 122, 214107. <https://doi.org/10.1063/1.1924596>
  • Musiał Monika, Meissner Leszek, Kucharski Stanisław A., Bartlett Rodney J.: Molecular applications of the intermediate Hamiltonian Fock-space coupled-cluster method for calculation of excitation energies. The Journal of Chemical Physics 2005, 122, 224110. <https://doi.org/10.1063/1.1926278>
  • Jiemchooroj Auayporn, Norman Patrick, Sernelius Bo E.: Complex polarization propagator method for calculation of dispersion coefficients of extended π-conjugated systems: The C6 coefficients of polyacenes and C60. The Journal of Chemical Physics 2005, 123, 124312. <https://doi.org/10.1063/1.2035589>
  • Gour Jeffrey R., Piecuch Piotr, Włoch Marta: Active-space equation-of-motion coupled-cluster methods for excited states of radicals and other open-shell systems: EA-EOMCCSDt and IP-EOMCCSDt. The Journal of Chemical Physics 2005, 123, 134113. <https://doi.org/10.1063/1.2042452>
  • Tiznado William A., Fuentealba P., Ortiz J. V.: Pseudopotential and electron propagator methods for the calculation of the photoelectron spectra of anionic silicon clusters: Predictions on Si10−. The Journal of Chemical Physics 2005, 123, 144314. <https://doi.org/10.1063/1.2048506>
  • Masia Marco, Probst Michael, Rey Rossend: On the performance of molecular polarization methods. II. Water and carbon tetrachloride close to a cation. The Journal of Chemical Physics 2005, 123, 164505. <https://doi.org/10.1063/1.2075107>
  • Norman Patrick, Bishop David M., Jensen Hans Jørgen Aa., Oddershede Jens: Nonlinear response theory with relaxation: The first-order hyperpolarizability. The Journal of Chemical Physics 2005, 123, 194103. <https://doi.org/10.1063/1.2107627>
  • Sekino * Hideo, Maeda Yasuyuki, Kamiya Muneaki: Influence of the long-range exchange effect on dynamic polarizability. Mole Phys 2005, 103, 2183. <https://doi.org/10.1080/00268970500083994>
  • Neogrády Pavel, PitoňáK Michal, Urban * Miroslav: Optimized virtual orbitals for correlated calculations: an alternative approach. Mole Phys 2005, 103, 2141. <https://doi.org/10.1080/00268970500096251>
  • Menconi Giuseppina, Tozer * David J.: Enhancement factors in semi-empirical exchange–correlation functionals. Mole Phys 2005, 103, 2397. <https://doi.org/10.1080/00268970500129938>
  • Musiał * Monika: Electronic structure of CN using equation-of-motion coupled cluster method. Mole Phys 2005, 103, 2055. <https://doi.org/10.1080/00268970500131546>
  • Weck * Gaétan, Kochanski Elise, Gouyet Jean-François: Intermolecular interaction from biorthogonal orbitals: new developments. Mole Phys 2005, 103, 825. <https://doi.org/10.1080/00268970512331339350>
  • Antony B K, Joshipura K N, Mason N J: Total and ionization cross sections of electron scattering by fluorocarbons. J Phys B At Mol Opt Phys 2005, 38, 189. <https://doi.org/10.1088/0953-4075/38/3/005>
  • Musiał Monika, Meissner Leszek: The Fock-Space Coupled-Cluster Method in the Calculation of Excited State Properties. Collect Czech Chem Commun 2005, 70, 811. <https://doi.org/10.1135/cccc20050811>
  • Medveď Miroslav, Černušák Ivan, Kedžuch Stanislav, Noga Jozef: Electric Properties of Cyanoborane Isomers. Collect Czech Chem Commun 2005, 70, 1055. <https://doi.org/10.1135/cccc20051055>
  • Lukeš Vladimı́r, Ilčin Michal, Laurinc Viliam, Biskupič Stanislav: On the structure and physical origin of the interaction between lithium and acetylene molecule. Chemical Phys 2004, 302, 69. <https://doi.org/10.1016/j.chemphys.2004.03.016>
  • Musia Monika, Bartlett Rodney J.: EOM-CCSDT study of the low-lying ionization potentials of ethylene, acetylene and formaldehyde. Chemical Physics Letters 2004, 384, 210. <https://doi.org/10.1016/j.cplett.2003.11.059>
  • Garcı́a Cuesta I., Bondo Pedersen T., Koch H., Sánchez de Merás A.M.J.: Polarizabilities of small annulenes from Cholesky CC2 linear response theory. Chemical Physics Letters 2004, 390, 170. <https://doi.org/10.1016/j.cplett.2004.04.012>
  • Maroulis George, Haskopoulos Anastasios, Xenides Demetrios: New basis sets for xenon and the interaction polarizability of two xenon atoms. chem phys letts 2004, 396, 59. <https://doi.org/10.1016/j.cplett.2004.07.122>
  • McDowell Sean A.C.: Comparison of the polarizabilities of HRgF (Rg=He, Ar, Kr) molecules. Chemical Physics Letters 2004, 396, 346. <https://doi.org/10.1016/j.cplett.2004.08.058>
  • Baranowska Angelika, Sadlej Andrzej J.: Explicit time-dependence of basis functions and its consequences. Chemical Physics Letters 2004, 398, 270. <https://doi.org/10.1016/j.cplett.2004.09.067>
  • Korona Tatiana, Pflüger Klaus, Werner Hans-Joachim: The effect of local approximations in coupled-cluster wave functions on dipole moments and static dipole polarisabilities. Phys. Chem. Chem. Phys. 2004, 6, 2059. <https://doi.org/10.1039/B316709G>
  • Barysz Maria, Leszczyński Jerzy, Bilewicz Aleksander: Hydrolysis of the heavy metal cations: Relativistic effects. Phys. Chem. Chem. Phys. 2004, 6, 4553. <https://doi.org/10.1039/B408406C>
  • Kowalski Karol, Piecuch Piotr: New coupled-cluster methods with singles, doubles, and noniterative triples for high accuracy calculations of excited electronic states. The Journal of Chemical Physics 2004, 120, 1715. <https://doi.org/10.1063/1.1632474>
  • Al-Halabi A., van Dishoeck E. F., Kroes G. J.: Sticking of CO to crystalline and amorphous ice surfaces. The Journal of Chemical Physics 2004, 120, 3358. <https://doi.org/10.1063/1.1640337>
  • Kongsted Jacob, Osted Anders, Mikkelsen Kurt V., Christiansen Ove: Second harmonic generation second hyperpolarizability of water calculated using the combined coupled cluster dielectric continuum or different molecular mechanics methods. The Journal of Chemical Physics 2004, 120, 3787. <https://doi.org/10.1063/1.1642593>
  • Chandrakumar K. R. S., Ghanty Tapan K., Ghosh Swapan K.: Static dipole polarizability and binding energy of sodium clusters Nan (n=1–10): A critical assessment of all-electron based post Hartree–Fock and density functional methods. The Journal of Chemical Physics 2004, 120, 6487. <https://doi.org/10.1063/1.1665350>
  • Watson Mark A., Handy Nicholas C., Cohen Aron J., Helgaker Trygve: Density-functional generalized-gradient and hybrid calculations of electromagnetic properties using Slater basis sets. The Journal of Chemical Physics 2004, 120, 7252. <https://doi.org/10.1063/1.1668633>
  • Niel Gardner Devon O., Al-Halabi Ayman, Kroes Geert-Jan: Efficient penetration of the basal plane (0001) face of ice Ih by HF at Ts=150 K: Dependence on incidence energy, incidence angle, and rotational energy. The Journal of Chemical Physics 2004, 120, 11796. <https://doi.org/10.1063/1.1753259>
  • Cronstrand Peter, Norman Patrick, Luo Yi, Ågren Hans: Few-states models for three-photon absorption. The Journal of Chemical Physics 2004, 121, 2020. <https://doi.org/10.1063/1.1767516>
  • Tam Mary C., Russ Nicholas J., Crawford T. Daniel: Coupled cluster calculations of optical rotatory dispersion of (S)-methyloxirane. The Journal of Chemical Physics 2004, 121, 3550. <https://doi.org/10.1063/1.1772352>
  • Lukeš Vladimı́r, Ilčin Michal, Laurinc Viliam, Biskupič Stanislav: On the structure and physical origin of the interaction in H2⋯Cl− and H2⋯Br− van der Waals anion complexes. The Journal of Chemical Physics 2004, 121, 5852. <https://doi.org/10.1063/1.1784413>
  • Keal Thomas W., Tozer David J.: A semiempirical generalized gradient approximation exchange-correlation functional. The Journal of Chemical Physics 2004, 121, 5654. <https://doi.org/10.1063/1.1784777>
  • Neugebauer Johannes, Baerends Evert Jan, Nooijen Marcel: Vibronic coupling and double excitations in linear response time-dependent density functional calculations: Dipole-allowed states of N2. The Journal of Chemical Physics 2004, 121, 6155. <https://doi.org/10.1063/1.1785775>
  • Melo J. I., Ruiz de Azua M. C., Giribet C. G., Aucar G. A., Provasi P. F.: Relativistic effects on nuclear magnetic shielding constants in HX and CH3X (X=Br,I) based on the linear response within the elimination of small component approach. The Journal of Chemical Physics 2004, 121, 6798. <https://doi.org/10.1063/1.1787495>
  • Feuerbacher Sven, Sommerfeld Thomas, Cederbaum Lorenz S.: Extrapolating bound state data of anions into the metastable domain. The Journal of Chemical Physics 2004, 121, 6628. <https://doi.org/10.1063/1.1792031>
  • Jansik Branislav, Jonsson Dan, Sałek Pawel, Ågren Hans: Calculations of static and dynamic polarizabilities of excited states by means of density functional theory. J Chem Phys 2004, 121, 7595. <https://doi.org/10.1063/1.1794635>
  • Benkova † Zuzana, Sadlej Andrzej J.: Electric moments of carbon dichalcogenides. Mole Phys 2004, 102, 687. <https://doi.org/10.1080/00268970410001698919>
  • Williams Greg J., Stone * Anthony J.: Transferable polarizabilities for the alkanes. Mole Phys 2004, 102, 985. <https://doi.org/10.1080/00268970410001723000>
  • Bazterra Victor E., Oña Ofelia, Caputo María C., Ferraro Marta B., Fuentealba Patricio, Facelli Julio C.: Modified genetic algorithms to model cluster structures in medium-size silicon clusters. Phys. Rev. A 2004, 69. <https://doi.org/10.1103/PhysRevA.69.053202>
  • Ángyán János G., Chipot Christophe, Dehez François, Hättig Christof, Jansen Georg, Millot Claude: OPEP: A tool for the optimal partitioning of electric properties. J. Comput. Chem. 2003, 24, 997. <https://doi.org/10.1002/jcc.10236>
  • Curutchet Carles, Bofill Josep María, Hernández Begoña, Orozco Modesto, Luque F. Javier: Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations. J. Comput. Chem. 2003, 24, 1263. <https://doi.org/10.1002/jcc.10260>
  • Salazar Mary C., Paz José L., Hernández Antonio J., Manzanares Carlos, Ludeña Eduardo V.: Density functional theory test study on the CO ···· He dimer. Int. J. Quantum Chem. 2003, 95, 177. <https://doi.org/10.1002/qua.10669>
  • Eilmes A: Segment polarizabilities for microelectrostatic calculations in poly(ethylene oxide). Chemical Physics Letters 2003, 382, 258. <https://doi.org/10.1016/j.cplett.2003.10.096>
  • Pecul Magdalena, Rizzo Antonio: Relativistic effects on the electric polarizabilities and their geometric derivatives for hydrogen halides and dihalogens – a Dirac–Hartree–Fock study. Chemical Physics Letters 2003, 370, 578. <https://doi.org/10.1016/S0009-2614(03)00153-2>
  • Brandão João, Rio Carolina M.A.: Long-range interactions within the H2O molecule. Chemical Physics Letters 2003, 372, 866. <https://doi.org/10.1016/S0009-2614(03)00533-5>
  • Calaminici Patrizia: Density functional calculations of molecular electric properties in iron containing systems. Chemical Physics Letters 2003, 374, 650. <https://doi.org/10.1016/S0009-2614(03)00797-8>
  • Peralta Juan E., Scuseria Gustavo E., Cheeseman James R., Frisch Michael J.: Basis set dependence of NMR spin–spin couplings in density functional theory calculations: first row and hydrogen atoms. Chemical Physics Letters 2003, 375, 452. <https://doi.org/10.1016/S0009-2614(03)00886-8>
  • Giorgio Egidio, Rosini Carlo, Viglione Rosario G, Zanasi Riccardo: Calculation of the gas phase specific rotation of (S)-propylene oxide at 355 nm. Chemical Physics Letters 2003, 376, 452. <https://doi.org/10.1016/S0009-2614(03)00968-0>
  • Illien Bertrand, Evain Karine, Le Guennec Mireille, Galabov B, Bobadova-Parvanova P, Ilieva S, Dimitrova V, Govender Maganthran G., Ford Thomas A.: A way to compare experimental and SCRF electronic static dipole polarizability of pure liquids. Journal of Molecular Structure: THEOCHEM 2003, 630, 1. <https://doi.org/10.1016/S0166-1280(03)00144-1>
  • Jansik Branislav, Schimmelpfennig Bernd, Norman Patrick, Macak Peter, ��gren Hans, Ohta Koji, Lazzeretti Paolo, Cafiero Mauricio, Adamowicz Ludwik, Duran Miquel, Luis Josep M.: Relativistic effects on linear and non-linear polarizabilities of the furan homologues. Journal of Molecular Structure: THEOCHEM 2003, 633, 237. <https://doi.org/10.1016/S0166-1280(03)00266-5>
  • M��rawa Mohammadou, B��gu�� Didier, Pouchan Claude, Aida Misako, Dupuis Michel, Thakkar Ajit J: Time-dependent gauge-invariant calculations of the dynamic polarizabilities of NO+ in its electronic ground state X1��+. Journal of Molecular Structure: THEOCHEM 2003, 633, 157. <https://doi.org/10.1016/S0166-1280(03)00270-7>
  • Rizzo Antonio, Ruud Kenneth, Norman Patrick: Relativistic effects on Sternheimer shieldings and the polarizabilities of the electric-field gradient at the nucleus: HX (X=F,Cl,Br,I,At) and Br2. Journal of Molecular Structure: THEOCHEM 2003, 633, 163. <https://doi.org/10.1016/S0166-1280(03)00272-0>
  • Cammi Roberto, Frediani Luca, Mennucci Benedetta, Tomasi Jacopo, Wortmann R��diger, Lebus-Henn Sonja, Reis Heribert, Papadopoulos Manthos G., Keinan Shahar, Zojer Egbert, Br��das Jean-Luc, Ratner Mark A, Marks Tobin J: Calculation of nonlinear optical susceptibilities of pure liquids within the Polarizable Continuum Model: the effect of the macroscopic nonlinear polarization at the output frequency. Journal of Molecular Structure: THEOCHEM 2003, 633, 209. <https://doi.org/10.1016/S0166-1280(03)00276-8>
  • Lukeš Vladimı́r, Ilčin Michal, Laurinc Viliam, Biskupič Stanislav: On the structure and physical origin of weak interaction between H and CO2. Chemical Phys 2003, 290, 93. <https://doi.org/10.1016/S0301-0104(03)00120-4>
  • Quinet Oliver, Kirtman Bernard, Champagne Benoı̂t: Analytical time-dependent Hartree-Fock evaluation of the dynamic zero-point vibrationally averaged (ZPVA) first hyperpolarizability. The Journal of Chemical Physics 2003, 118, 505. <https://doi.org/10.1063/1.1523903>
  • Salvador Pedro, Szczȩśniak Małgorzata M.: Counterpoise-corrected geometries and harmonic frequencies of N-body clusters: Application to (HF)n (n=3,4). The Journal of Chemical Physics 2003, 118, 537. <https://doi.org/10.1063/1.1527011>
  • Jakowski Jacek, Chałasiński Grzegorz, Cybulski S. M., Szczȩśniak M. M.: Modeling of the three-body effects in the Ar[sub 2]O[sup −] trimer from ab initio calculations. J Chem Phys 2003, 118, 2731. <https://doi.org/10.1063/1.1531109>
  • Tomasello Pasquale, Ehara Masahiro, Nakatsuji Hiroshi: Theoretical investigation on the valence ionization spectra of Cl2O, ClOOCl, and F2O by correlation-based configuration interaction methods. The Journal of Chemical Physics 2003, 118, 5811. <https://doi.org/10.1063/1.1556072>
  • Feuerbacher Sven, Sommerfeld Thomas, Santra Robin, Cederbaum Lorenz S.: Complex absorbing potentials in the framework of electron propagator theory. II. Application to temporary anions. The Journal of Chemical Physics 2003, 118, 6188. <https://doi.org/10.1063/1.1557452>
  • Carrillo-Tripp Mauricio, Saint-Martin Humberto, Ortega-Blake Iván: A comparative study of the hydration of Na+ and K+ with refined polarizable model potentials. The Journal of Chemical Physics 2003, 118, 7062. <https://doi.org/10.1063/1.1559673>
  • Ghanty Tapan K., Ghosh Swapan K.: Polarizability of water clusters: An ab initio investigation. J Chem Phys 2003, 118, 8547. <https://doi.org/10.1063/1.1573171>
  • Filatov Michael, Cremer Dieter: Calculation of electric properties using regular approximations to relativistic effects: The polarizabilities of RuO4, OsO4, and HsO4 (Z=108). The Journal of Chemical Physics 2003, 119, 1412. <https://doi.org/10.1063/1.1580473>
  • Musiał Monika, Bartlett Rodney J.: Equation-of-motion coupled cluster method with full inclusion of connected triple excitations for electron-attached states: EA-EOM-CCSDT. The Journal of Chemical Physics 2003, 119, 1901. <https://doi.org/10.1063/1.1584657>
  • Williams Greg J., Stone Anthony J.: Distributed dispersion: A new approach. The Journal of Chemical Physics 2003, 119, 4620. <https://doi.org/10.1063/1.1594722>
  • Watson Mark A., Handy Nicholas C., Cohen Aron J.: Density functional calculations, using Slater basis sets, with exact exchange. The Journal of Chemical Physics 2003, 119, 6475. <https://doi.org/10.1063/1.1604371>
  • Antušek Andrej, Urban Miroslav, Sadlej Andrzej J.: Lone pair interactions with coinage metal atoms: Weak van der Waals complexes of the coinage metal atoms with water and ammonia. The Journal of Chemical Physics 2003, 119, 7247. <https://doi.org/10.1063/1.1605936>
  • Tobita Motoi, Perera S. Ajith, Musial Monika, Bartlett Rodney J., Nooijen Marcel, Lee Jae Shin: Critical comparison of single-reference and multireference coupled-cluster methods: Geometry, harmonic frequencies, and excitation energies of N2O2. The Journal of Chemical Physics 2003, 119, 10713. <https://doi.org/10.1063/1.1619952>
  • Żuchowski Piotr S., Bussery-Honvault Béatrice, Moszynski Robert, Jeziorski Bogumil: Dispersion interaction of high-spin open-shell complexes in the random phase approximation. The Journal of Chemical Physics 2003, 119, 10497. <https://doi.org/10.1063/1.1620496>
  • RUIZ DE AZÚA M. C., MELO J. I., GIRIBET C. G.: Orbital contributions to relativistic corrections of the NMR nuclear magnetic shielding tensor originated in scalar field-dependent operators. Mole Phys 2003, 101, 3103. <https://doi.org/10.1080/00268970310001617784>
  • Lukeš Vladimír, Laurinc Viliam, Ilčin Michal, Biskupič Stanislav: Ab initio Study of the Li-CO van der Waals Complex. Collect Czech Chem Commun 2003, 68, 35. <https://doi.org/10.1135/cccc20030035>
  • Grayson Martin: Electric Field Effects on 2JHH Spin-Spin Coupling Constants. IJMS 2003, 4, 218. <https://doi.org/10.3390/i4040218>
  • Calaminici Patrizia, Jug Karl, Köster Andreas M., Arbez-Gindre Cécile, Screttas Constantinos G.: Mechanism for large first hyperpolarizabilities of phosphonic acid stilbene derivatives. J. Comput. Chem. 2002, 23, 291. <https://doi.org/10.1002/jcc.10006>
  • Lupinetti Concetta, Gough Kathleen M.: Ab initio analysis of Raman trace scattering intensities in alkenes and silanes. J. Raman Spectrosc. 2002, 33, 147. <https://doi.org/10.1002/jrs.831>
  • Alvarado Ysaías J., Cubillan Nestor, Labarca Paola H., Karam Arquímedes, Arrieta Federico, Castellano Olga, Soscún Humberto: Static and dynamic dipole polarizabilities of 2- and 3-methylthiophenes in solution: experimental and theoretical determination. J. Phys. Org. Chem. 2002, 15, 154. <https://doi.org/10.1002/poc.457>
  • Alvarado Ysaías J., Soscún Humberto, Velazco Wendy, Labarca Paola H., Cubillan Nestor, Hernández Javier: Dipole polarizability of the pyrazabole molecule in solution. J. Phys. Org. Chem. 2002, 15, 835. <https://doi.org/10.1002/poc.555>
  • Burcl Rudolf, Szczȩśniak M. M., Kłos Jacek, Chałasiński Grzegorz, Cybulski Sławomir M.: Ab initio calculations and modeling of three-body forces in Ar2H2O. Int J Quantum Chem 2002, 90, 1215. <https://doi.org/10.1002/qua.10326>
  • Luigi Bendazzoli Gian, Magnasco Valerio, Figari Giuseppe, Rui Marina: Full-CI calculation of imaginary frequency-dependent dipole–quadrupole polarizabilities of ground state LiH and the C7 dispersion coefficients of LiH–LiH. Chemical Physics Letters 2002, 363, 540. <https://doi.org/10.1016/S0009-2614(02)01231-9>
  • Oakes Roma E, Renwick Beattie J, Moss Bruce W, Bell Steven E.J, Blanco S.E, Almandoz M.C, Castro G.T, Ferretti F.H, Wang Fan, Li Lemin: Conformations, vibrational frequencies and Raman intensities of short-chain fatty acid methyl esters using DFT with 6-31G(d) and Sadlej pVTZ basis sets. Journal of Molecular Structure: THEOCHEM 2002, 586, 91. <https://doi.org/10.1016/S0166-1280(02)00064-7>
  • Jagatap B.N., Consta Styliani, Weck Ga��tan, Milet Anne, Moszynski Robert, Kochanski Elise: Laser frequency- and polarisation-dependent interference effects in two-photon transitions in a dipolar molecule. Journal of Molecular Structure: THEOCHEM 2002, 591, 121. <https://doi.org/10.1016/S0166-1280(02)00217-8>
  • Waldron Levi, Liu Wing-Ki, Le Roy Robert J., Hu Anguang, York Darrin M., Woo Tom K., Dumont Randall S.: Collisional broadening and shifting of Raman lines, and the potential energy surface for H2���Ar. Journal of Molecular Structure: THEOCHEM 2002, 591, 245. <https://doi.org/10.1016/S0166-1280(02)00246-4>
  • T��rker Lemi, Kakkar Rita, Garg Ritu, Chadha Preeti, Bruna Pablo J, Grein Friedrich: Theoretical electronic spectra for models having ferredoxin-core. Journal of Molecular Structure: THEOCHEM 2002, 617, 133. <https://doi.org/10.1016/S0166-1280(02)00424-4>
  • van Wijngaarden Jennifer, Jäger Wolfgang: Microwave spectra of, and ab initio calculations for, the Ne2–NH3 van der Waals trimer. Chemical Phys 2002, 283, 29. <https://doi.org/10.1016/S0301-0104(02)00638-9>
  • Wang Dongqi, Phillips David Lee, Fang Wei-Hai: Density functional theory investigation of the reactions of CH2Br–I, CH2I–Br, CH2Cl–I, and CH2I–Cl isopolyhalomethanes with ethylene. Phys. Chem. Chem. Phys. 2002, 4, 5059. <https://doi.org/10.1039/B204898C>
  • Jensen Lasse, Åstrand Per-Olof, Osted Anders, Kongsted Jacob, Mikkelsen Kurt V.: Polarizability of molecular clusters as calculated by a dipole interaction model. The Journal of Chemical Physics 2002, 116, 4001. <https://doi.org/10.1063/1.1433747>
  • Hättig Christof, Köhn Andreas, Hald Kasper: First-order properties for triplet excited states in the approximated coupled cluster model CC2 using an explicitly spin coupled basis. The Journal of Chemical Physics 2002, 116, 5401. <https://doi.org/10.1063/1.1457434>
  • Wei Dongqing, Truchon Jean-Francois, Sirois Suzanne, Salahub Dennis: Solvation of formic acid and proton transfer in hydrated clusters. The Journal of Chemical Physics 2002, 116, 6028. <https://doi.org/10.1063/1.1458543>
  • Norman Patrick, Schimmelpfennig Bernd, Ruud Kenneth, Jensen Hans Jo/rgen Aa., Ågren Hans: Relativistic effects on linear and nonlinear polarizabilities studied by effective-core potential, Douglas–Kroll, and Dirac–Hartree–Fock response theory. The Journal of Chemical Physics 2002, 116, 6914. <https://doi.org/10.1063/1.1463437>
  • Hamel Sébastien, Casida Mark E., Salahub Dennis R.: Exchange-only optimized effective potential for molecules from resolution-of-the-identity techniques: Comparison with the local density approximation, with and without asymptotic correction. J. Chem. Phys. 2002, 116, 8276. <https://doi.org/10.1063/1.1467900>
  • Caputo M. C., Lazzeretti P.: Calculation of third-rank molecular hypermagnetizabilities by continuous transformation of the origin of the current density. The Journal of Chemical Physics 2002, 116, 9611. <https://doi.org/10.1063/1.1477458>
  • Quinet Olivier, Champagne Benoı̂t: Analytical time-dependent Hartree–Fock schemes for the evaluation of the hyper-Raman intensities. The Journal of Chemical Physics 2002, 117, 2481. <https://doi.org/10.1063/1.1490596>
  • Jaque Pablo, Toro-Labbé Alejandro: Characterization of copper clusters through the use of density functional theory reactivity descriptors. The Journal of Chemical Physics 2002, 117, 3208. <https://doi.org/10.1063/1.1493178>
  • Verver R. J., Wright J. S., Ivanov M. Yu.: Simulation of pump–probe spectroscopy of a highly-charged diatomic molecule: Role of intermediate charged states and electronic and vibrational excitation in the multiple ionization of Cl[sub 2] and strong-field spectroscopy of Cl[sub 2]3+]. J. Chem. Phys. 2002, 117, 6991. <https://doi.org/10.1063/1.1506684>
  • Neugebauer Johannes, Reiher Markus, Hess Bernd A.: Coupled-cluster Raman intensities: Assessment and comparison with multiconfiguration and density functional methods. The Journal of Chemical Physics 2002, 117, 8623. <https://doi.org/10.1063/1.1506919>
  • Li Yun-Liang, Wang Dongqi, Phillips David Lee: Time-resolved resonance Raman spectroscopy and density functional theory investigation of the CH2I–I isomer and CH2I2⋯I molecular complex products produced from ultraviolet photolysis of CH2I2 in the solution phase: Comparison of the structure and chemical reactivity of polyhalomethane isomers and polyhalomethane–halogen atom molecular complexes. The Journal of Chemical Physics 2002, 117, 7931. <https://doi.org/10.1063/1.1511724>
  • Sałek Paweł, Vahtras Olav, Helgaker Trygve, Ågren Hans: Density-functional theory of linear and nonlinear time-dependent molecular properties. The Journal of Chemical Physics 2002, 117, 9630. <https://doi.org/10.1063/1.1516805>
  • Avramopoulos Aggelos, Papadopoulos Manthos G., Sadlej Andrzej J.: Relativistic effects on interaction-induced electric properties of weakly interacting systems: The HF…AuH dimer. J Chem Phys 2002, 117, 10026. <https://doi.org/10.1063/1.1520131>
  • Bazterra Vı́ctor E., Caputo Marı́a C., Ferraro Marta B., Fuentealba Patricio: On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters. The Journal of Chemical Physics 2002, 117, 11158. <https://doi.org/10.1063/1.1521761>
  • NEOGRÁDY PAVEL, MEDVEĎ MIROSLAV, ČERNUŠÁK IVAN, URBAN MIROSLAV: Benchmark calculations of some molecular properties of O2, CN and other selected small radicals using the ROHF-CCSD(T) method. Mole Phys 2002, 100, 541. <https://doi.org/10.1080/00268970110095660>
  • AVRAMOPOULOS A., PAPADOPOULOS M. G.: Trends in the electronic and vibrational contributions to the dipole moment, polarizabilities, and first and second hyperpolarizabilities of the hydrides of Li, Na and K. Mole Phys 2002, 100, 821. <https://doi.org/10.1080/00268970110097839>
  • KORONA TATIANA, MOSZYNSKI ROBERT, JEZIORSKI BOGUMIL: Electrostatic interactions between molecules from relaxed one-electron density matrices of the coupled cluster singles and doubles model. Mole Phys 2002, 100, 1723. <https://doi.org/10.1080/00268970110105424>
  • Abdurahman Ayjamal, Shukla Alok, Seifert Gotthard: Ab initiomany-body calculations of static dipole polarizabilities of linear carbon chains and chainlike boron clusters. Phys. Rev. B 2002, 66. <https://doi.org/10.1103/PhysRevB.66.155423>
  • Jensen Lasse, ?strand Per-Olof, Mikkelsen Kurt V.: An atomic capacitance-polarizability model for the calculation of molecular dipole moments and polarizabilities. Int. J. Quantum Chem. 2001, 84, 513. <https://doi.org/10.1002/qua.1405>
  • Dehez François, Chipot Christophe, Millot Claude, Ángyán János G: Fast and accurate determination of induction energies: reduction of topologically distributed polarizability models. Chemical Physics Letters 2001, 338, 180. <https://doi.org/10.1016/S0009-2614(01)00224-X>
  • Salazar M.C., Paz J.L., Hernández A.J., Castejón H.J.: Test study on the excitation spectra of the CO–He van der Waals molecule. Journal of Molecular Structure: THEOCHEM 2001, 539, 119. <https://doi.org/10.1016/S0166-1280(00)00779-X>
  • Le Guennec M, Evain K, Illien B, Pandey R.R, Khait Y.G, Hoffmann M.R, Kamisuki T, Hirose C: Calculation of static mean polarisability and polarisability anisotropy. Statistical comparison with the results of gases and influence of the geometrical parameters. Journal of Molecular Structure: THEOCHEM 2001, 542, 167. <https://doi.org/10.1016/S0166-1280(00)00812-5>
  • Kell�� Vladimir, Sadlej Andrzej J., Jankowski K., Meissner L., Rubiniec K., Li Xiangzhu: The change of picture of the Hellmann���Feynman force operator in approximate relativistic methods. Journal of Molecular Structure: THEOCHEM 2001, 547, 35. <https://doi.org/10.1016/S0166-1280(01)00458-4>
  • Medved��� Miroslav, Urban Miroslav, Kell�� Vladim����r, Diercksen Geerd H.F.: Accuracy assessment of the ROHF ��� CCSD(T) calculations of static dipole polarizabilities of diatomic radicals: O2, CN, and NO. Journal of Molecular Structure: THEOCHEM 2001, 547, 219. <https://doi.org/10.1016/S0166-1280(01)00472-9>
  • Reis H., Raptis S.G., Papadopoulos M.G.: Electrostatic calculation of linear and non-linear optical properties of ice Ih, II, IX and VIII. Chemical Phys 2001, 263, 301. <https://doi.org/10.1016/S0301-0104(00)00367-0>
  • Lukeš Vladimı́r, Vrábel Imrich, Laurinc Viliam, Biskupič Stanislav: Ab initio study of the Li(S)–H2(X) van der Waals complex. Chemical Phys 2001, 271, 1. <https://doi.org/10.1016/S0301-0104(01)00446-3>
  • Reis H., Papadopoulos M. G., Theodorou D. N.: Calculation of refractive indices and third-harmonic generation susceptibilities of liquid benzene and water: Comparison of continuum and discrete local-field theories. J. Chem. Phys. 2001, 114, 876. <https://doi.org/10.1063/1.1327261>
  • Chamorro Eduardo, Santos Juan C., Gómez Badhin, Contreras Renato, Fuentealba Patricio: Topological analysis of the electron localization function applied to the study of the [1,3] sigmatropic shift of fluorine in 3-fluorpropene. J. Chem. Phys. 2001, 114, 23. <https://doi.org/10.1063/1.1328397>
  • Pluta Tadeusz, Sadlej Andrzej J.: Electric properties of urea and thiourea. J. Chem. Phys. 2001, 114, 136. <https://doi.org/10.1063/1.1328398>
  • Eckart Udo, Ingamells Victoria E., Papadopoulos Manthos G., Sadlej Andrzej J.: Vibrational effects on electric properties of cyclopropenone and cyclopropenethione. J. Chem. Phys. 2001, 114, 735. <https://doi.org/10.1063/1.1331358>
  • Menconi Giuseppina, Wilson Philip J., Tozer David J.: Emphasizing the exchange-correlation potential in functional development. J Chem Phys 2001, 114, 3958. <https://doi.org/10.1063/1.1342776>
  • in het Panhuis M., Popelier P. L. A., Munn R. W., Ángyán J. G.: Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond. The Journal of Chemical Physics 2001, 114, 7951. <https://doi.org/10.1063/1.1361247>
  • Jankowski Piotr, Tsang Susy N., Klemperer William, Szalewicz Krzysztof: Spectra of N2–HF from symmetry-adapted perturbation theory potential. The Journal of Chemical Physics 2001, 114, 8948. <https://doi.org/10.1063/1.1362326>
  • Provasi Patricio F., Aucar Gustavo A., Sauer Stephan P. A.: The effect of lone pairs and electronegativity on the indirect nuclear spin–spin coupling constants in CH2X (X=CH2, NH, O, S): Ab initio calculations using optimized contracted basis sets. The Journal of Chemical Physics 2001, 115, 1324. <https://doi.org/10.1063/1.1379331>
  • DeBoer Gary, Preszler Prince Amy, Young Mark A.: Charge-transfer mediated photochemistry in alkene–O2 complexes. The Journal of Chemical Physics 2001, 115, 3112. <https://doi.org/10.1063/1.1386784>
  • Quinet Olivier, Champagne Benoı̂t: Time-dependent Hartree–Fock schemes for analytical evaluation of the Raman intensities. The Journal of Chemical Physics 2001, 115, 6293. <https://doi.org/10.1063/1.1398310>
  • Schwerdtfeger Peter, Wesendrup Ralf, Moyano Gloria E., Sadlej Andrzej J., Greif Jörn, Hensel Friedrich: The potential energy curve and dipole polarizability tensor of mercury dimer. The Journal of Chemical Physics 2001, 115, 7401. <https://doi.org/10.1063/1.1402163>
  • van Wijngaarden Jennifer, Jäger Wolfgang: Investigation of the Ne-NH3 van der Waals complex: Rotational spectrum and ab initio calculations. The Journal of Chemical Physics 2001, 115, 6504. <https://doi.org/10.1063/1.1403338>
  • Shiga Motoyuki, Tachikawa Masanori, Miura Shinichi: A unified scheme for ab initio molecular orbital theory and path integral molecular dynamics. The Journal of Chemical Physics 2001, 115, 9149. <https://doi.org/10.1063/1.1407289>
  • Wilson Philip J., Bradley Thomas J., Tozer David J.: Hybrid exchange-correlation functional determined from thermochemical data and ab initio potentials. The Journal of Chemical Physics 2001, 115, 9233. <https://doi.org/10.1063/1.1412605>
  • Norman Patrick, Bishop David M., Jo̸rgen Aa. Jensen Hans, Oddershede Jens: Near-resonant absorption in the time-dependent self-consistent field and multiconfigurational self-consistent field approximations. J. Chem. Phys. 2001, 115, 10323. <https://doi.org/10.1063/1.1415081>
  • Kucharski Stanisław A., Włoch Marta, Musiał Monika, Bartlett Rodney J.: Coupled-cluster theory for excited electronic states: The full equation-of-motion coupled-cluster single, double, and triple excitation method. The Journal of Chemical Physics 2001, 115, 8263. <https://doi.org/10.1063/1.1416173>
  • Ding Zhebo, Gullá Andrea F., Budil David E.: Ab initio calculations of electric field effects on the g-tensor of a nitroxide radical. The Journal of Chemical Physics 2001, 115, 10685. <https://doi.org/10.1063/1.1416177>
  • ECKART UDO, SADLEJ ANDRZEJ J.: Vibrational corrections to electric properties of weakly bound systems. Mole Phys 2001, 99, 735. <https://doi.org/10.1080/00268970010028845>
  • GUBSKAYA A. V., KUSALIK P. G.: The multipole polarizabilities and hyperpolarizabilities of the water molecule in liquid state: an ab initio study. Mole Phys 2001, 99, 1107. <https://doi.org/10.1080/00268970110041218>
  • PLUTA TADEUSZ: Nonlinear electric properties of alkali metal halides. Mole Phys 2001, 99, 1535. <https://doi.org/10.1080/00268970110058283>
  • Tu Yaoquan, Laaksonen Aatto: Atomic charges in molecular mechanical force fields: A theoretical insight. Phys. Rev. E 2001, 64. <https://doi.org/10.1103/PhysRevE.64.026703>
  • Meissner Holger, Paldus Josef: Direct iterative solution of the generalized Bloch equation. V. Application to N2. Int J Quantum Chem 2000, 80, 782. <https://doi.org/10.1002/1097-461X(2000)80:4/5<782::AID-QUA26>3.0.CO;2-3>
  • Quinet Olivier, Champagne Benoît: Hybridization effect upon the vibrational second hyperpolarizability: An ab initio study of acetylene, ethylene, and ethane. Int J Quantum Chem 2000, 80, 871. <https://doi.org/10.1002/1097-461X(2000)80:4/5<871::AID-QUA37>3.0.CO;2-2>
  • Jacquemin Denis, Champagne Benoı̂t, Hättig Christof: Correlated frequency-dependent electronic first hyperpolarizability of small push–pull conjugated chains. Chemical Physics Letters 2000, 319, 327. <https://doi.org/10.1016/S0009-2614(00)00155-X>
  • Kellö Vladimir, Lawley Kenneth P., Diercksen Geerd H.F.: An ab initio Investigation of the dipole moment of the CO2…CO complex. Chemical Physics Letters 2000, 319, 231. <https://doi.org/10.1016/S0009-2614(00)00163-9>
  • Van Caillie Carole, Amos Roger D.: Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: an evaluation of DFT functionals. Chemical Physics Letters 2000, 328, 446. <https://doi.org/10.1016/S0009-2614(00)00942-8>
  • Tu Yaoquan, Laaksonen Aatto: The electronic properties of water molecules in water clusters and liquid water. Chemical Physics Letters 2000, 329, 283. <https://doi.org/10.1016/S0009-2614(00)01026-5>
  • Bendazzoli Gian Luigi, Magnasco Valerio, Figari Giuseppe, Rui Marina: Full-CI calculation of imaginary frequency-dependent dipole polarizabilities of ground state LiH and the C6 dispersion coefficients of LiH–LiH. Chemical Physics Letters 2000, 330, 146. <https://doi.org/10.1016/S0009-2614(00)01077-0>
  • Millefiori Salvatore, Alparone Andrea: Second hyperpolarisability of furan homologues C4H4X (X=O, S, Se, Te): ab initio HF and DFT study. Chemical Physics Letters 2000, 332, 175. <https://doi.org/10.1016/S0009-2614(00)01197-0>
  • Bednarek E, Dobrowolski J.Cz, Dobrosz-Teperek K, Kozerski L, Lewandowski W, Mazurek A.P: Theoretical and experimental 1 H, 13 C, 15 N, and 17 O NMR chemical shifts for 5-halogenouracils. Journal of Molecular Structure 2000, 554, 233. <https://doi.org/10.1016/S0022-2860(00)00670-0>
  • Thakkar Ajit J, Kim S.T, Weaver D.F, Bruna P.J, Lushington G.H, Grein F: Vedene H. Smith, Jr. Journal of Molecular Structure: THEOCHEM 2000, 527, ix. <https://doi.org/10.1016/S0166-1280(00)00486-3>
  • Thakkar A.J., Sharma B.S., Guan J., Casida M.E., Salahub D.R., Kr��ger Sven, Stener Mauro, Mayer Markus, N��rtemann Folke, R��sch Notker: Electron momentum densities near zero-momentum. Journal of Molecular Structure: THEOCHEM 2000, 527, 221. <https://doi.org/10.1016/S0166-1280(00)00496-6>
  • Perez M.A., Longo E., Taft C.A., Garnuszek P, Dobrowolski J.Cz, Mazurek A.P, Wong Ning-Bew, Cheung Yu-San, Wu D.Y, Ren Y, Wang X, Tian A.M, Li Wai-Kee: Theoretical models of hyperbranched polymers. Journal of Molecular Structure: THEOCHEM 2000, 507, 97. <https://doi.org/10.1016/S0166-1280(99)00372-3>
  • Caputo M.C., Ferraro M.B., Ridruejo C.: CTOCD-DZ shielding polarizabilities in a set of small molecules: N 2 , H 2 , HF, HCl, HCN and SH 2. Journal of Molecular Structure: THEOCHEM 2000, 501-502, 407. <https://doi.org/10.1016/S0166-1280(99)00452-2>
  • Spassova M., Kolev T., Kanev I., Jacquemin D., Champagne B.: Structure and nonlinear electrical properties of squaric acid derivatives: a theoretical study of the conformation and deprotonation effects. Journal of Molecular Structure: THEOCHEM 2000, 528, 151. <https://doi.org/10.1016/S0166-1280(99)00473-X>
  • Mérawa M., Dargelos A.: Theoretical determination of electric properties and Raman intensities of HCl and HF. Journal of Molecular Structure: THEOCHEM 2000, 528, 37. <https://doi.org/10.1016/S0166-1280(99)00496-0>
  • Ingamells Victoria E., Papadopoulos Manthos G., Sadlej Andrzej J.: Vibrational corrections to linear and nonlinear static electric properties of polyatomic molecules at non-optimum reference geometry. Chemical Phys 2000, 260, 1. <https://doi.org/10.1016/S0301-0104(00)00254-8>
  • Reis H., Papadopoulos M.G., Calaminici P., Jug K., Köster A.M.: Calculation of macroscopic linear and nonlinear optical susceptibilities for the naphthalene, anthracene and meta-nitroaniline crystals. Chemical Phys 2000, 261, 359. <https://doi.org/10.1016/S0301-0104(00)00305-0>
  • Allen Mark J., Tozer David J.: Kohn–Sham calculations using hybrid exchange-correlation functionals with asymptotically corrected potentials. J. Chem. Phys. 2000, 113, 5185. <https://doi.org/10.1063/1.1290002>
  • Eckart Udo, Fülscher Markus P., Serrano-Andrés Luis, Sadlej Andrzej J.: Static electric properties of conjugated cyclic ketones and thioketones. The Journal of Chemical Physics 2000, 113, 6235. <https://doi.org/10.1063/1.1290012>
  • Li Xiangzhu, Paldus Josef: Reduced multireference coupled cluster method: Ro-vibrational spectra of N2. The Journal of Chemical Physics 2000, 113, 9966. <https://doi.org/10.1063/1.1323260>
  • Cabaleiro-Lago Enrique M., Rı́os Miguel A.: Ab initio study of interactions in methylamine clusters. The significance of cooperative effects. The Journal of Chemical Physics 2000, 112, 2155. <https://doi.org/10.1063/1.480781>
  • Ruud Kenneth, Åstrand Per-Olof, Taylor Peter R.: An efficient approach for calculating vibrational wave functions and zero-point vibrational corrections to molecular properties of polyatomic molecules. The Journal of Chemical Physics 2000, 112, 2668. <https://doi.org/10.1063/1.480841>
  • Sommerdijk Harry, van Hemert Marc C.: Ab initio calculations of the spin–orbit splitting in the C̃ state of CF4+ including the dynamical Jahn-Teller effect. The Journal of Chemical Physics 2000, 112, 4124. <https://doi.org/10.1063/1.480961>
  • Calaminici Patrizia, Jug Karl, Köster Andreas M., Ingamells Victoria E., Papadopoulos Manthos G.: Polarizabilities of azabenzenes. The Journal of Chemical Physics 2000, 112, 6301. <https://doi.org/10.1063/1.481191>
  • Caputo M. C., Ferraro M. B., Lazzeretti P.: Shielding polarizabilities via continuous transformation of the origin of the current density in the set of small molecules: H2O2, F2, H2C2, H2CO, NH3, HCN, and HNC. The Journal of Chemical Physics 2000, 112, 6141. <https://doi.org/10.1063/1.481215>
  • Provasi Patricio F., Aucar Gustavo A., Sauer Stephan P. A.: The use of locally dense basis sets in the calculation of indirect nuclear spin–spin coupling constants: The vicinal coupling constants in H3C–CH2X (X=H, F, Cl, Br, I). The Journal of Chemical Physics 2000, 112, 6201. <https://doi.org/10.1063/1.481219>
  • Bruna Pablo J., Grein Friedrich: Ab initio study of the electron-spin magnetic moments (g-factors) of C2−, CSi−, Si2−, LiC2, NaC2, and LiSi2. The Journal of Chemical Physics 2000, 112, 10796. <https://doi.org/10.1063/1.481723>
  • Jakowski Jacek, Kłos Jacek, Chałasiński Grzegorz, Severson Mark W., Szczȩśniak M. M., Cybulski Sławomir M.: Structure and energetics of ArnNO− clusters from ab initio calculations. The Journal of Chemical Physics 2000, 112, 10895. <https://doi.org/10.1063/1.481730>
  • Calaminici Patrizia, Köster Andreas M., Vela Alberto, Jug Karl: Comparison of static polarizabilities of Cun, Nan, and Lin (n⩽9) clusters. The Journal of Chemical Physics 2000, 113, 2199. <https://doi.org/10.1063/1.482033>
  • MEDVEĎ M., FOWLER P. W., HUTSON J. M.: Anisotropie dipole polarizabilities and quadrupole moments of open-shell atoms and ions: O, F, S, Cl, Se, Br and isoelectronic systems. Mole Phys 2000, 98, 453. <https://doi.org/10.1080/00268970009483311>
  • RUSSELL ANTHONY J., SPACKMAN MARK A.: An ab initio study of vibrational corrections to the electrical properties of the fluoromethanes: CH3F, CH2F2, CHF3 and CF4. Mole Phys 2000, 98, 633. <https://doi.org/10.1080/00268970009483330>
  • Li Xiangzhu, Paldus Josef: Reduced multireference coupled cluster method IV: open-shell systems. Molecular Physics 2000, 98, 1185. <https://doi.org/10.1080/00268970050080546>
  • Shiga Motoyuki, Aiga Fumihiko, Sasagane Kotoku: Dynamic hyperpolarizabilities in Møller-Plesset perturbation theory. Int J Quantum Chem 1999, 71, 251. <https://doi.org/10.1002/(SICI)1097-461X(1999)71:3<251::AID-QUA3>3.0.CO;2-K>
  • Shiga Motoyuki, Aiga Fumihiko, Sasagane Kotoku: Dynamic hyperpolarizabilities in M�ller-Plesset perturbation theory. Int. J. Quant. Chem. 1999, 71, 251. <https://doi.org/10.1002/(SICI)1097-461X(1999)71:3<251::AID-QUA3>3.0.CO;2-K>
  • Longo Ricardo L.: Charge-dependent basis sets. I. First row elements. Int J Quantum Chem 1999, 75, 585. <https://doi.org/10.1002/(SICI)1097-461X(1999)75:4/5<585::AID-QUA23>3.0.CO;2-L>
  • Kiribayashi Shinji, Kobayashi Takao, Nakano Masayoshi, Yamaguchi Kizashi: Self-consistent-field calculations of molecular magnetic properties using gauge-invariant atomic orbitals. Int J Quantum Chem 1999, 75, 637. <https://doi.org/10.1002/(SICI)1097-461X(1999)75:4/5<637::AID-QUA30>3.0.CO;2-4>
  • Longo Ricardo L.: Charge-dependent basis sets. I. First row elements. Int. J. Quant. Chem. 1999, 75, 585. <https://doi.org/10.1002/(SICI)1097-461X(1999)75:4/5<585::AID-QUA23>3.0.CO;2-L>
  • Kiribayashi Shinji, Kobayashi Takao, Nakano Masayoshi, Yamaguchi Kizashi: Self-consistent-field calculations of molecular magnetic properties using gauge-invariant atomic orbitals. Int. J. Quant. Chem. 1999, 75, 637. <https://doi.org/10.1002/(SICI)1097-461X(1999)75:4/5<637::AID-QUA30>3.0.CO;2-4>
  • Cohen Aron J, Tantirungrotechai Yuthana: Molecular electric properties: an assessment of recently developed functionals. Chemical Physics Letters 1999, 299, 465. <https://doi.org/10.1016/S0009-2614(98)01317-7>
  • Cohen Aron J., Handy Nicholas C., Tozer David J.: Density functional calculations of the hyperpolarisabilities of small molecules. Chemical Physics Letters 1999, 303, 391. <https://doi.org/10.1016/S0009-2614(99)00248-1>
  • Adamo Carlo, Cossi Maurizio, Scalmani Giovanni, Barone Vincenzo: Accurate static polarizabilities by density functional theory: assessment of the PBE0 model. Chemical Physics Letters 1999, 307, 265. <https://doi.org/10.1016/S0009-2614(99)00515-1>
  • Ingamells Victoria E., Papadopoulos Manthos G., Raptis Stavros G.: Vibrational effects on the polarizability and second hyperpolarizability of ethylene. Chemical Physics Letters 1999, 307, 484. <https://doi.org/10.1016/S0009-2614(99)00542-4>
  • Bienati Massimiliano, Adamo Carlo, Barone Vincenzo: Performance of a new hybrid Hartree–Fock/Kohn–Sham model (B98) in predicting vibrational frequencies, polarisabilities and NMR chemical shifts. Chemical Physics Letters 1999, 311, 69. <https://doi.org/10.1016/S0009-2614(99)00776-9>
  • Rode Michał, Sadlej Joanna, Moszynski Robert, Wormer Paul E.S, van der Avoird Ad: The importance of high-order correlation effects for the CO–CO interaction potential. Chemical Physics Letters 1999, 314, 326. <https://doi.org/10.1016/S0009-2614(99)01168-9>
  • Perera S.Ajith, Bartlett Rodney J.: Coupled-cluster calculations of Raman intensities and their application to N4 and N5−. Chemical Physics Letters 1999, 314, 381. <https://doi.org/10.1016/S0009-2614(99)01186-0>
  • Zanasi Riccardo: Resolution of molecular electric hyperpolarizabilities into atomic terms. Chemical Physics Letters 1999, 315, 217. <https://doi.org/10.1016/S0009-2614(99)01199-9>
  • Bednarek Elżbieta, Dobrowolski Jan Cz., Dobrosz-Teperek Katarzyna, Sitkowski Jerzy, Kozerski Lech, Lewandowski Włodzimierz, Mazurek Aleksander P.: Theoretical and experimental 1 H, 13 C, 15 N, and 17 O NMR spectra of 5-nitro, 5-amino, and 5-carboxy uracils. Journal of Molecular Structure 1999, 482-483, 333. <https://doi.org/10.1016/S0022-2860(98)00858-8>
  • Salazar Mary C, Paz José L, Hernández Antonio J: Ab initio test study of the N 2 …H 2 and N 2 …He van der Waals dimers. Journal of Molecular Structure: THEOCHEM 1999, 464, 183. <https://doi.org/10.1016/S0166-1280(98)00550-8>
  • Salazar M.C., Paz J.L., Hernández A.J.: Ab initio basis set study of the CO⋯He van der Waals interaction. Journal of Molecular Structure: THEOCHEM 1999, 493, 133. <https://doi.org/10.1016/S0166-1280(99)00233-X>
  • Bruna Pablo J., Grein Friedrich: Theoretical study of the electron-spin magnetic moments (g-factors) of F2− and Cl2− (X2−), as well as MX2 and M2X2+ compounds with M=Li, Na. Chemical Phys 1999, 249, 169. <https://doi.org/10.1016/S0301-0104(99)00260-8>
  • Costa Marcello F., Fonseca Tertius L., Amaral Orlando A.V., Castro Marcos A.: Calculations of the polarizability and hyperpolarizability of the NaH molecule including vibrational corrections. Lett A 1999, 263, 186. <https://doi.org/10.1016/S0375-9601(99)00708-2>
  • Ajitha D., Vaval Nayana, Pal Sourav: Multireference coupled cluster based analytic response approach for evaluating molecular properties: Some pilot results. J Chem Phys 1999, 110, 2316. <https://doi.org/10.1063/1.477967>
  • Janssen R. H. C., Bomont J.-M., Theodorou D. N., Raptis S., Papadopoulos M. G.: Computer simulation of the linear and nonlinear optical properties of liquid benzene: Its local fields, refractive index, and second nonlinear susceptibility. The Journal of Chemical Physics 1999, 110, 6463. <https://doi.org/10.1063/1.478549>
  • Kobayashi Takao, Sasagane Kotoku, Aiga Fumihiko, Yamaguchi Kizashi: Calculation of frequency-dependent first hyperpolarizabilities using the second-order Møller–Plesset perturbation theory. The Journal of Chemical Physics 1999, 110, 11720. <https://doi.org/10.1063/1.479171>
  • Aucar G. A., Saue T., Visscher L., Jensen H. J. Aa.: On the origin and contribution of the diamagnetic term in four-component relativistic calculations of magnetic properties. The Journal of Chemical Physics 1999, 110, 6208. <https://doi.org/10.1063/1.479181>
  • Calaminici Patrizia, Jug Karl, Köster Andreas M.: Static polarizabilities of Nan (n⩽9) clusters: An all-electron density functional study. The Journal of Chemical Physics 1999, 111, 4613. <https://doi.org/10.1063/1.479222>
  • Luis Josep M., Duran Miquel, Andrés Jose L., Champagne Benoı̂t, Kirtman Bernard: Finite field treatment of vibrational polarizabilities and hyperpolarizabilities: On the role of the Eckart conditions, their implementation, and their use in characterizing key vibrations. The Journal of Chemical Physics 1999, 111, 875. <https://doi.org/10.1063/1.479373>
  • Adamo Carlo, Scuseria Gustavo E., Barone Vincenzo: Accurate excitation energies from time-dependent density functional theory: Assessing the PBE0 model. The Journal of Chemical Physics 1999, 111, 2889. <https://doi.org/10.1063/1.479571>
  • Raptis S. G., Papadopoulos M. G., Sadlej A. J.: The correlation, relativistic, and vibrational contributions to the dipole moments, polarizabilities, and first and second hyperpolarizabilities of ZnS, CdS, and HgS. The Journal of Chemical Physics 1999, 111, 7904. <https://doi.org/10.1063/1.480125>
  • Milet Anne, Korona Tatiana, Moszynski Robert, Kochanski Elise: Anisotropic intermolecular interactions in van der Waals and hydrogen-bonded complexes: What can we get from density functional calculations?. The Journal of Chemical Physics 1999, 111, 7727. <https://doi.org/10.1063/1.480161>
  • Halls Mathew D., Schlegel H. Bernhard: Comparison study of the prediction of Raman intensities using electronic structure methods. The Journal of Chemical Physics 1999, 111, 8819. <https://doi.org/10.1063/1.480228>
  • Janssen R. H. C., Theodorou D. N., Raptis S., Papadopoulos M. G.: Molecular simulation of static hyper-Rayleigh scattering: A calculation of the depolarization ratio and the local fields for liquid nitrobenzene. The Journal of Chemical Physics 1999, 111, 9711. <https://doi.org/10.1063/1.480305>
  • MIADOKOVÁ INGRID, KELLÖ VLADIMIR, SADLEJ ANDRZEJ J.: Electron correlation and relativistic effects in electric properties of the alkali metal fluorides. Mole Phys 1999, 96, 179. <https://doi.org/10.1080/00268979909482951>
  • Raptis S. G., Nasiou S. M., Demetropoulos I. N., Papadopoulos M. G.: Static and frequency dependent polarizabilities and hyperpolarizabilities of H2Sn. J Comput Chem 1998, 19, 1698. <https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1698::AID-JCC3>3.0.CO;2-I>
  • Raptis S. G., Nasiou S. M., Demetropoulos I. N., Papadopoulos M. G.: Static and frequency dependent polarizabilities and hyperpolarizabilities of H2Sn. J. Comput. Chem. 1998, 19, 1698. <https://doi.org/10.1002/(SICI)1096-987X(19981130)19:15<1698::AID-JCC3>3.0.CO;2-I>
  • Casida Mark E., Casida Kim C., Salahub Dennis R.: Excited-state potential energy curves from time-dependent density-functional theory: A cross section of formaldehyde's1A1 manifold. Int J Quantum Chem 1998, 70, 933. <https://doi.org/10.1002/(SICI)1097-461X(1998)70:4/5<933::AID-QUA39>3.0.CO;2-Z>
  • Čársky Petr, Nauš Petr, Exner Otto: Improved method of calculating group polarization effects: constants σα. J Phys Org Chem 1998, 11, 485. <https://doi.org/10.1002/(SICI)1099-1395(199807)11:7<485::AID-POC24>3.0.CO;2-Z>
  • ?�rsky Petr, Nau? Petr, Exner Otto: Improved method of calculating group polarization effects: constants ??. J. Phys. Org. Chem. 1998, 11, 485. <https://doi.org/10.1002/(SICI)1099-1395(199807)11:7<485::AID-POC24>3.0.CO;2-Z>
  • Miadoková Ingrid, Kellö Vladimir, Diercksen Geerd H.F: Static dipole polarizabilities and hyperpolarizabilities of dicyanopolyacetylenes. Chemical Physics Letters 1998, 287, 509. <https://doi.org/10.1016/S0009-2614(98)00197-3>
  • Papadopoulos Manthos G, Sadlej Andrzej J: Interaction effects on electric susceptibilities: A model study of polarizabilities of the Be atom embedded in He clusters. Chemical Physics Letters 1998, 288, 377. <https://doi.org/10.1016/S0009-2614(98)00310-8>
  • Van Caillie Carole, Amos Roger D: Static and dynamic polarisabilities, Cauchy coefficients and their anisotropies: a comparison of standard methods. Chemical Physics Letters 1998, 291, 71. <https://doi.org/10.1016/S0009-2614(98)00588-0>
  • Howard Siân T., Hayes Robert A., Hursthouse Michael B.: Polarizabilities of alkylsiloxanate and methoxysiloxanate anions. Chemical Physics Letters 1998, 293, 523. <https://doi.org/10.1016/S0009-2614(98)00796-9>
  • Jabalameli Ali, Venkatraman Ramaiyer, Nowek Andrzej, Sullivan Richard H.: Molecular complexes of nitric acid with N2: a post Hartree–Fock quantum mechanical study. Chemical Physics Letters 1998, 295, 135. <https://doi.org/10.1016/S0009-2614(98)00941-5>
  • Pluta Tadeusz, Sadlej Andrzej J.: HyPol basis sets for high-level-correlated calculations of electric dipole hyperpolarizabilities. Chemical Physics Letters 1998, 297, 391. <https://doi.org/10.1016/S0009-2614(98)01132-4>
  • Moscard�� Federico, P��rez-Jim��nez Angel J., Salazar Mary C., Paz Jos��L., Hern��ndez Antonio J.: Subject index. Journal of Molecular Structure: THEOCHEM 1998, 426, 351. <https://doi.org/10.1016/S0166-1280(97)00308-4>
  • Millefiori S., Alparone A.: (Hyper)polarizability of chalcogenophenes C4H4X (X = O, S, Se, Te) Conventional ab initio and density functional theory study. Journal of Molecular Structure: THEOCHEM 1998, 431, 59. <https://doi.org/10.1016/S0166-1280(97)00418-1>
  • Jakowski Jacek, Chałasiński Grzegorz, Szczȩśniak M.M., Cybulski Sławomir M.: Many-body exchange effects in clusters of rare gases with a chromophore: He2CO2. Chemical Phys 1998, 239, 573. <https://doi.org/10.1016/S0301-0104(98)00335-8>
  • Millefiori Salvatore, Alparone Andrea: Theoretical investigation of the structure and conformational behaviour of small selenophene oligomers. Synthetic Metal 1998, 95, 217. <https://doi.org/10.1016/S0379-6779(98)00058-7>
  • Kirtman Bernard, Toto Joseph L., Breneman Curt, de Melo Celso P., Bishop David M.: Comment on “The hyperpolarizability of trans-butadiene: A critical test case for quantum chemical models” [J. Chem. Phys. 106, 1827 (1997)]. The Journal of Chemical Physics 1998, 108, 4355. <https://doi.org/10.1063/1.475845>
  • Rozyczko Piotr B., Bartlett Rodney J.: The hyperpolarizability of trans-butadiene rerevisited. The Journal of Chemical Physics 1998, 108, 7988. <https://doi.org/10.1063/1.476238>
  • Jonsson Dan, Norman Patrick, Ruud Kenneth, Ågren Hans, Helgaker Trygve: Electric and magnetic properties of fullerenes. The Journal of Chemical Physics 1998, 109, 572. <https://doi.org/10.1063/1.476593>
  • Carravetta Vincenzo, Plashkevych Oleksandr, Ågren Hans: A theoretical study of the near-edge x-ray absorption spectra of some larger amino acids. The Journal of Chemical Physics 1998, 109, 1456. <https://doi.org/10.1063/1.476696>
  • Ferraro M. B., Caputo M. C., Lazzeretti P.: Resolution of alkane molecular polarizabilities into atomic terms. The Journal of Chemical Physics 1998, 109, 2987. <https://doi.org/10.1063/1.476890>
  • Norman Patrick, Luo Yi, Ågren Hans: Vibrational corrections to static and dynamic hyperpolarizabilities of pure liquids: Calculations on methanol. The Journal of Chemical Physics 1998, 109, 3580. <https://doi.org/10.1063/1.476954>
  • Sadlej Joanna, Makarewicz Jan, Chałasiński Grzegorz: Ab initio study of energy, structure and dynamics of the water–carbon dioxide complex. The Journal of Chemical Physics 1998, 109, 3919. <https://doi.org/10.1063/1.476991>
  • Christiansen Ove, Hättig Christof, Gauss Jürgen: Polarizabilities of CO, N2, HF, Ne, BH, and CH+ from ab initio calculations: Systematic studies of electron correlation, basis set errors, and vibrational contributions. The Journal of Chemical Physics 1998, 109, 4745. <https://doi.org/10.1063/1.477086>
  • Reis H., Papadopoulos M. G., Munn R. W.: Calculation of macroscopic first-, second-, and third-order optical susceptibilities for the urea crystal. The Journal of Chemical Physics 1998, 109, 6828. <https://doi.org/10.1063/1.477330>
  • Calaminici P., Jug K., Köster A. M.: Density functional calculations of molecular polarizabilities and hyperpolarizabilities. The Journal of Chemical Physics 1998, 109, 7756. <https://doi.org/10.1063/1.477421>
  • Bishop David M., Gu Feng Long, Cybulski Sławomir M.: Static and dynamic polarizabilities and first hyperpolarizabilities for CH[sub 4], CF[sub 4], and CCl[sub 4]. J Chem Phys 1998, 109, 8407. <https://doi.org/10.1063/1.477503>
  • Hättig Christof, Christiansen Ove, Coriani Sonia, Jo/rgensen Poul: Static and frequency-dependent polarizabilities of excited singlet states using coupled cluster response theory. The Journal of Chemical Physics 1998, 109, 9237. <https://doi.org/10.1063/1.477582>
  • Visscher Lucas, Enevoldsen Thomas, Saue Trond, Oddershede Jens: Molecular relativistic calculations of the electric field gradients at the nuclei in the hydrogen halides. The Journal of Chemical Physics 1998, 109, 9677. <https://doi.org/10.1063/1.477637>
  • Itskowitz Peter, Berkowitz Max L.: Molecular polarizability and atomic properties: Density functional approach. The Journal of Chemical Physics 1998, 109, 10142. <https://doi.org/10.1063/1.477707>
  • Tozer David J., Handy Nicholas C.: Improving virtual Kohn–Sham orbitals and eigenvalues: Application to excitation energies and static polarizabilities. The Journal of Chemical Physics 1998, 109, 10180. <https://doi.org/10.1063/1.477711>
  • Quinet Olivier, Champagne Benoı̂t: Vibrational second hyperpolarizability of CH4−nFn molecules with n=0–4. The Journal of Chemical Physics 1998, 109, 10594. <https://doi.org/10.1063/1.477758>
  • PALDUS XIANGZHU LI JOSEF: Unitary group based open-shell coupled cluster method with corrections for connected triexcited clusters. II. Applications. Molecular Physics 1998, 94, 41. <https://doi.org/10.1080/002689798168330>
  • PIECUCH PIOTR, SPIRKO VLADIMIR, KONDO ANNE E., PALDUS JOSEF: Vibrational dependence of the dipole moment and radiative transition probabilities in the X1Sigma + state of HF: a linear-response coupled-cluster study. Molecular Physics 1998, 94, 55. <https://doi.org/10.1080/002689798168349>
  • Hoffmeyer Ruth E, Bündgen Peter, Thakkar Ajit J: Cross sections for x-ray and high-energy electron scattering by small molecules. J. Phys. B: At. Mol. Opt. Phys. 1998, 31, 3675. <https://doi.org/10.1088/0953-4075/31/16/019>
  • Fuentealba P.: Static dipole polarizabilities of small neutral carbon clustersCn(n<~8). Phys. Rev. A 1998, 58, 4232. <https://doi.org/10.1103/PhysRevA.58.4232>
  • Lushington Gerald H., Bruna Pablo J., Grein Friedrich: Electron-spin magnetic moments of the2Σ+ ions Li2+, Li2−, and Be2+: An ab initio ROHF study. Int J Quantum Chem 1997, 63, 511. <https://doi.org/10.1002/(SICI)1097-461X(1997)63:2<511::AID-QUA20>3.0.CO;2-9>
  • Kobayashi Takao, Sasagane Kotoku, Yamaguchi Kizashi: Calculation of frequency-dependent polarizabilities for open-shell systems at the second-order Møller-Plesset perturbation theory level based on the quasi-energy derivative method. Int J Quantum Chem 1997, 65, 665. <https://doi.org/10.1002/(SICI)1097-461X(1997)65:5<665::AID-QUA33>3.0.CO;2-Z>
  • Noga Jozef, Pluta Tadeusz: Coupled cluster calculations of the electric properties of BeS. An analysis of the fifth-order non-iterative corrections. Chemical Physics Letters 1997, 264, 101. <https://doi.org/10.1016/S0009-2614(96)01295-X>
  • Ruud Kenneth, Helgaker Trygve: The magnetizability, rotational g tensor, and quadrupole moment of PF3 revisited. Chemical Physics Letters 1997, 264, 17. <https://doi.org/10.1016/S0009-2614(96)01305-X>
  • Kisiel Z., Pszczózz.xl;lkowski L., Fowler P.W., Legon A.C.: Rotational spectrum of 14N2 · H35Cl and 14N2 · H37Cl: electric field gradients at the nitrogen nuclei. Chemical Physics Letters 1997, 276, 202. <https://doi.org/10.1016/S0009-2614(97)00801-4>
  • Mérawa Mohammadou, Bégué Didier, Rérat Michel, Pouchan Claude: Dynamic polarizability and hyperpolarizability for the 14 electron molecules CO and BF. Chemical Physics Letters 1997, 280, 203. <https://doi.org/10.1016/S0009-2614(97)01113-5>
  • Caputo M.C., Ferraro M.B., Lazzeretti P., Courtot A., Defranceschi M., Berthier G., Fuentealba P.: Theoretical study of the magnetic properties of an SF6 molecule in non-uniform magnetic field. Journal of Molecular Structure: THEOCHEM 1997, 390, 47. <https://doi.org/10.1016/S0166-1280(96)04758-6>
  • Luis Josep M., Martí Josep, Duran Miquel, Andrés JoséL.: Nuclear relaxation and vibrational contributions to the static electrical properties of polyatomic molecules: beyond the Hartree-Fock approximation. Chemical Phys 1997, 217, 29. <https://doi.org/10.1016/S0301-0104(97)00031-1>
  • Bruna Pablo J, Lushington Gerald H, Grein Friedrich: Stability, properties and electronic g-tensors of H2CO− as stabilized in H2CO·Na complexes. Chemical Phys 1997, 225, 1. <https://doi.org/10.1016/S0301-0104(97)00250-4>
  • Jonsson Dan, Norman Patrick, Ågren Hans: Single determinant calculations of excited state polarizabilities. Chemical Phys 1997, 224, 201. <https://doi.org/10.1016/S0301-0104(97)00272-3>
  • Lushington G. H., Grein F.: Multireference configuration interaction calculations of electronic g-tensors for NO2, H2O+, and CO+. The Journal of Chemical Physics 1997, 106, 3292. <https://doi.org/10.1063/1.473077>
  • Del Bene Janet E., Watts John D., Bartlett Rodney J.: Coupled-cluster calculations of the excitation energies of benzene and the azabenzenes. The Journal of Chemical Physics 1997, 106, 6051. <https://doi.org/10.1063/1.473245>
  • Varandas A. J. C., Rodrigues S. P. J.: Double many-body expansion potential energy surface for ground-state HCN based on realistic long range forces and accurate ab initio calculations. The Journal of Chemical Physics 1997, 106, 9647. <https://doi.org/10.1063/1.473864>
  • Rak Janusz, Szczȩśniak M. M., Chal/asiński Grzegorz, Cybulski Sl/awomir M.: The effect of two- and three-body interactions in ArnCO2 (n=1,2) on the asymmetric stretching CO2 coordinate: An ab initio study. The Journal of Chemical Physics 1997, 106, 10215. <https://doi.org/10.1063/1.474105>
  • Rozyczko Piotr, Bartlett Rodney J.: Frequency dependent equation-of-motion coupled cluster hyperpolarizabilities: Resolution of the discrepancy between theory and experiment for HF?. The Journal of Chemical Physics 1997, 107, 10823. <https://doi.org/10.1063/1.474225>
  • Halkier Asger, Koch Henrik, Christiansen Ove, Jo/rgensen Poul, Helgaker Trygve: First-order one-electron properties in the integral-direct coupled cluster singles and doubles model. The Journal of Chemical Physics 1997, 107, 849. <https://doi.org/10.1063/1.474384>
  • Rozyczko Piotr B., Perera S. Ajith, Nooijen Marcel, Bartlett Rodney J.: Correlated calculations of molecular dynamic polarizabilities. The Journal of Chemical Physics 1997, 107, 6736. <https://doi.org/10.1063/1.474917>
  • Bishop David M., Sauer Stephan P. A.: Calculation, with the inclusion of vibrational corrections, of the dc-electric-field-induced second-harmonic-generation hyperpolarizability of methane. The Journal of Chemical Physics 1997, 107, 8502. <https://doi.org/10.1063/1.475161>
  • ALTMANN By JULIANNA A., INGAMELLS NICHOLAS C. HANDY and VICTORIA E.: A study of sulphur-containing molecules using Hartree-Fock, MP2 and DFT (hybrid) methodologies. Molecular Physics 1997, 92, 339. <https://doi.org/10.1080/002689797170077>
  • By MIROSLAV URBAN and ANDRZEJ J. SA: Binding of aluminium to coinage metals: electron correlation and relativistic effects. Molecular Physics 1997, 92, 587. <https://doi.org/10.1080/002689797170338>
  • HATTIG By CHRISTOF, JANSEN GEORG, HESS BERND A., ANGYAN JANOS G.: Intermolecular interaction energies by topologically partitioned electric properties II. Dispersion energies in one-centre and multicentre multipole expansions. Mole Phys 1997, 91, 145. <https://doi.org/10.1080/002689797171841>
  • BUNDGEN By PETER, THAKKAR AJIT J.: Reliable anisotropic dipole properties and dispersion energy coefficients for NO, evaluated using constrained dipole oscillator strength techniques. Mole Phys 1997, 90, 721. <https://doi.org/10.1080/002689797172084>
  • RUSSELL ANTHONY J., SPACKMAN MARK A.: An ab initio study of vibrational corrections to the electrical properties of the second-row hydrides. Molecular Physics 1997, 90, 251. <https://doi.org/10.1080/002689797172732>
  • Halgren Thomas A.: Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions. J Comput Chem 1996, 17, 520. <https://doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<520::AID-JCC2>3.0.CO;2-W>
  • Halgren Thomas A.: Merck molecular force field. II. MMFF94 van der Waals and electrostatic parameters for intermolecular interactions. J. Comput. Chem. 1996, 17, 520. <https://doi.org/10.1002/(SICI)1096-987X(199604)17:5/6<520::AID-JCC2>3.0.CO;2-W>
  • Jansen Georg, Colonna François, Ángyán János G.: Mixed quantum—classical calculations on the water molecule in liquid phase: Influence of a polarizable environment on electronic properties. Int J Quantum Chem 1996, 58, 251. <https://doi.org/10.1002/(SICI)1097-461X(1996)58:3<251::AID-QUA3>3.0.CO;2-X>
  • Nowek Andrzej, Leszczýnski Jerzy: Post-Hartree-Fock and DFT level studies on the Cl2CO … Cl2 complex: Accurate molecular parameters, harmonic vibrational frequencies, and interaction energies. Int J Quantum Chem 1996, 60, 1007. <https://doi.org/10.1002/(SICI)1097-461X(1996)60:5<1007::AID-QUA7>3.0.CO;2-4>
  • Doerksen Robert J., Thakkar Ajit J.: Polarizabilities of heteroaromatic molecules: Azines revisited. Int J Quantum Chem 1996, 60, 1633. <https://doi.org/10.1002/(SICI)1097-461X(1996)60:7<1633::AID-QUA45>3.0.CO;2-#>
  • Lushington G. H., Grein F.: The electronicg-tensor of MgF: A comparison of ROHF and MRDCI level results. Int J Quantum Chem 1996, 60, 1679. <https://doi.org/10.1002/(SICI)1097-461X(1996)60:7<1679::AID-QUA50>3.0.CO;2-T>
  • Doerksen Robert J., Thakkar Ajit J.: Polarizabilities of heteroaromatic molecules: Azines revisited. Int. J. Quantum Chem. 1996, 60, 1633. <https://doi.org/10.1002/(SICI)1097-461X(1996)60:7<1633::AID-QUA45>3.0.CO;2-#>
  • Kellö Vladimir, Sadlej Andrzej J.: Standardized basis sets for high-level-correlated relativistic calculations of atomic and molecular electric properties in the spin-averaged Douglas-Kroll (no-pair) approximation I. Groups Ib and IIb. Theor Chim Acta 1996, 94, 93. <https://doi.org/10.1007/BF00194934>
  • Neogrády Pavel, Kellö Vladimir, Urban Miroslav, Sadlej Andrzej J.: Polarized basis sets for high-level-correlated calculations of molecular electric properties. Theoret. Chim. Acta 1996, 93, 101. <https://doi.org/10.1007/BF01113551>
  • Lushington G. H., Grein F.: Complete to second-orderab initio level calculations of electronicg-tensors. Theor Chim Acta 1996, 93, 259. <https://doi.org/10.1007/BF01127505>
  • Aiga Fumihiko, Itoh Reikichi: Calculation of frequency-dependent polarizabilities and hyperpolarizabilities by the second-order Møller-Plesset perturbation theory. Chemical Physics Letters 1996, 251, 372. <https://doi.org/10.1016/0009-2614(96)00094-2>
  • Kobayashi Rika, Amos Roger D., Koch Henrik, Jørgensen Poul: Dynamic CCSD polarisabilities of CHF3 and CHCl3. Chemical Physics Letters 1996, 253, 373. <https://doi.org/10.1016/0009-2614(96)00328-4>
  • Fowler P.W., Peebles S.A., Legon A.C., Sadlej A.J.: Electric field gradients and Sternheimer-type properties of the BrCl molecule: correlated, relativistic, ab initio calculations and modelling of nuclear quadrupole coupling constants in complexes B ⋯ BrCl. Chemical Physics Letters 1996, 257, 249. <https://doi.org/10.1016/0009-2614(96)00556-8>
  • Mebel Alexander M., Chen Yit-Tsong, Lin Sheng-Hsien: π-π∗ vibronic spectrum of ethylene from ab initio calculations of the Franck-Condon factors. Chemical Physics Letters 1996, 258, 53. <https://doi.org/10.1016/0009-2614(96)00627-6>
  • Bruna Pablo J., Lushington Gerald H., Grein Friedrich: Electron-spin g-factors of H2−. An ab initio study. Chemical Physics Letters 1996, 258, 427. <https://doi.org/10.1016/0009-2614(96)00682-3>
  • Klein Stéphane, Kochanski Elise, Strich Alain: Electric properties of the oxonium ion in its ground and two lowest excited states. Chemical Physics Letters 1996, 260, 34. <https://doi.org/10.1016/0009-2614(96)00818-4>
  • Bündgen Peter, Thakkar Ajit J., Grein Friedrich, Ernzerhof Matthias, Marian Christel M., Nestmann Bernd: Moments of the quadrupole oscillator strength distribution for O2, N2, CO, HF, HCl, N2O, CO2, OCS, CS2 and C2H2: ab initio sum rule calculations. Chemical Physics Letters 1996, 261, 625. <https://doi.org/10.1016/0009-2614(96)01019-6>
  • Caputo M.C., Ferraro M.B., Yavari Issa, Fallah-Bagher-Shaidaii Hossain, Nori-Shargh Davood: Description of the gauge invariance of molecular magnetic properties of the SF6 molecule. Journal of Molecular Structure: THEOCHEM 1996, 364, 69. <https://doi.org/10.1016/0166-1280(95)04455-8>
  • Notario Rafael, Casta��o Obis, Herreros Marta, Abboud Jos��-Luis M., Perez Juan J., Sadlej Andrzej J., Amekraz B., Tortajada J., Morizur J.-P., Gonz��lez A.I., M�� O., Y����ez M.: The intrinsic basicity of urea. An experimental (FT ICR) and theoretical (G2) study. Journal of Molecular Structure: THEOCHEM 1996, 371, 21. <https://doi.org/10.1016/S0166-1280(96)04665-9>
  • Düren R., Färber M., Heumann B., Knepper M., Mohr S., Weiss C., Te Lintel Hekkert S., Linskens A. F., Reuss J.: Differential cross sections for state specific reactive scattering of Na–SF6→NaF–SF5. The Journal of Chemical Physics 1996, 104, 3620. <https://doi.org/10.1063/1.471064>
  • Jamorski Christine, Casida Mark E., Salahub Dennis R.: Dynamic polarizabilities and excitation spectra from a molecular implementation of time‐dependent density‐functional response theory: N2 as a case study. The Journal of Chemical Physics 1996, 104, 5134. <https://doi.org/10.1063/1.471140>
  • Piecuch Piotr, Kondo Anne E., Špirko Vladimír, Paldus Josef: Molecular quadrupole moment functions of HF and N2. I.Abinitiolinear‐response coupled‐cluster results. The Journal of Chemical Physics 1996, 104, 4699. <https://doi.org/10.1063/1.471164>
  • Špirko Vladimír, Piecuch Piotr, Kondo Anne E., Paldus Josef: Molecular quadrupole moment functions of HF and N2. II. Rovibrational effects. The Journal of Chemical Physics 1996, 104, 4716. <https://doi.org/10.1063/1.471165>
  • Marshall Peter J., Szczȩśniak M. M., Sadlej Joanna, Chal/asiński Grzegorz, ter Horst Marc A., Jameson Cynthia J.: Abinitiostudy of van der Waals interaction of CO2with Ar. The Journal of Chemical Physics 1996, 104, 6569. <https://doi.org/10.1063/1.471376>
  • Kondo A. E., Piecuch P., Paldus J.: Orthogonally spin‐adapted single‐reference coupled‐cluster formalism: Linear response calculation of higher‐order static properties. The Journal of Chemical Physics 1996, 104, 8566. <https://doi.org/10.1063/1.471546>
  • Nowek Andrzej, Leszczyński Jerzy: Ab initio study on the stability and properties of XYCO⋅ ⋅ ⋅HZ complexes. III. A comparative study of basis set and electron correlation effects for H2CO⋅ ⋅ ⋅HCl. The Journal of Chemical Physics 1996, 104, 1441. <https://doi.org/10.1063/1.471645>
  • Stanton John F., Gauss Jürgen: The first excited singlet state of s‐tetrazine: A theoretical analysis of some outstanding questions. The Journal of Chemical Physics 1996, 104, 9859. <https://doi.org/10.1063/1.471750>
  • Karna Shashi P.: Spin‐unrestricted time‐dependent Hartree–Fock theory of frequency‐dependent linear and nonlinear optical properties. The Journal of Chemical Physics 1996, 104, 6590. <https://doi.org/10.1063/1.471765>
  • Kellö Vladimir, Sadlej Andrzej J., Hess Bernd A.: Relativistic effects on electric properties of many‐electron systems in spin‐averaged Douglas–Kroll and Pauli approximations. The Journal of Chemical Physics 1996, 105, 1995. <https://doi.org/10.1063/1.472067>
  • Kumar Ashok, Meath William J., Bündgen Peter, Thakkar Ajit J.: Reliable anisotropic dipole properties, and dispersion energy coefficients, for O2 evaluated using constrained dipole oscillator strength techniques. The Journal of Chemical Physics 1996, 105, 4927. <https://doi.org/10.1063/1.472344>
  • Kukawska‐Tarnawska Beata, Chal/asiński Grzegorz, Szçześniak Mal/gorzata M.: Ab initio study of van der Waals interaction of formamide with a nonpolar partner. Ar⋅⋅⋅H2NCOH complex. The Journal of Chemical Physics 1996, 105, 8213. <https://doi.org/10.1063/1.472722>
  • Mebel Alexander M., Chen Yit‐Tsong, Lin Sheng‐Hsien: On the theoretical investigation of vibronic spectra of ethylene by ab initio calculations of the Franck–Condon factors. The Journal of Chemical Physics 1996, 105, 9007. <https://doi.org/10.1063/1.472730>
  • Piecuch P., Špirko V., Paldus J.: Molecular quadrupole moment function of ammonia. The Journal of Chemical Physics 1996, 105, 11068. <https://doi.org/10.1063/1.472907>
  • FOWLER P. W., LEGON A. C., PEEBLES S. A.: Nuclear quadrupole coupling constants in complexes B ··· X2: Sternheimer-type properties of free X2 from experimental intramolecular charge shifts. Mole Phys 1996, 88, 987. <https://doi.org/10.1080/00268979609484486>
  • NOWEK ANDRZEJ, LESZCZYNSKI JERZY: Hartree Fock and post Hartree Fock studies on cis trans equilibrium of fluoroformyl hypofluorite FC O OF reliability of predicted thermodynamic properties and molecular structures. Mole Phys 1996, 89, 1445. <https://doi.org/10.1080/002689796173282>
  • Köster A. M., Calaminici P., Russo N.: Nuclear quadrupole coupling constants from the Gaussian density-functional method. Phys. Rev. A 1996, 53, 3865. <https://doi.org/10.1103/PhysRevA.53.3865>
  • Paldus Josef, Li Xiangzhu: Calculation of static molecular properties in the framework of the unitary group based coupled cluster approach. Can. J. Chem. 1996, 74, 918. <https://doi.org/10.1139/v96-101>
  • Hättig Christof, Hebβ Bernd A., Jansen Georg, Ángyán János G.: Topologically partitioned dynamic polarizabilities using the theory of atoms in molecules. Can. J. Chem. 1996, 74, 976. <https://doi.org/10.1139/v96-108>
  • Gough Kathleen M., Yacowar Margaret M., Cleve Richard H., Dwyer Jason R.: Analysis of molecular polarizabilities and polarizability derivatives in H2, N2, F2, CO, and HF, with the theory of atoms in molecules. Can. J. Chem. 1996, 74, 1139. <https://doi.org/10.1139/v96-128>
  • Klopper Wim, Schütz Martin: Ab Initio Calculations of the Binding Energies of Small (H2 O)n Clusters (n = 1…4). Berichte der Bunsengesellschaft für physikalische Chemie 1995, 99, 469. <https://doi.org/10.1002/bbpc.19950990334>
  • Grayson Martin, Raynes William Thomas: Electric field effects on the shielding of protons in CH bonds. Magn Reson Chem 1995, 33, 138. <https://doi.org/10.1002/mrc.1260330210>
  • Čársky Petr, Hrouda Vojtěch, Michl Josef: Cubic-grid Gaussian basis sets for electron scattering calculations. II. Matrix elements. Int J Quantum Chem 1995, 53, 431. <https://doi.org/10.1002/qua.560530409>
  • Čársky Petr, Hrouda Vojtěch, Michl Josef, Antic Dean: Cubic-grid Gaussian basis sets for electron scattering calculations. III. Effect of basis-set translation and size on the calculated cross section. Int J Quantum Chem 1995, 53, 437. <https://doi.org/10.1002/qua.560530410>
  • Packer Martin J., Pickup Barry T.: An analysis of dynamic linear response properties atRPA level. Int. J. Quantum Chem. 1995, 54, 223. <https://doi.org/10.1002/qua.560540405>
  • Neogrády Pavel, Urban Miroslav: Spin-Adapted restricted Hartree-Fock reference coupled-cluster theory for open-shell systems: Noniterative triples for noncanonical orbitals. Int. J. Quantum Chem. 1995, 55, 187. <https://doi.org/10.1002/qua.560550214>
  • Salazar Mary C., De Castro Alexandra, Paz José L., Diercksen Geerd H. F., Hernández Antonio J.: Ab initio conformational study of the CO ⃛H2van der Waals dimer. Int. J. Quantum Chem. 1995, 55, 251. <https://doi.org/10.1002/qua.560550306>
  • Lushington G. H., Bündgen P., Grein F.: Ab initio study of molecularg-tensors. Int. J. Quantum Chem. 1995, 55, 377. <https://doi.org/10.1002/qua.560550503>
  • Delhalle J., Cizek J.: Note on the variation step in the iteration-variation approach: Illustration on the hydrogen atom. Int J Quantum Chem 1995, 56, 9. <https://doi.org/10.1002/qua.560560104>
  • Bündgen Peter, Lushington Gerald H., Grein Friedrich: Configuration interaction study of relativistic corrections to the zeeman effect in diatomic molecules. Int J Quantum Chem 1995, 56, 283. <https://doi.org/10.1002/qua.560560831>
  • Nowek Andrzej, Leszczyński Jerzy: Ab initio investigation on stability and properties of XYCO... HZ complexes. II: Post hartree-fock studies on H2CO... HF. Struct Chem 1995, 6, 255. <https://doi.org/10.1007/BF02293118>
  • Tachikawa Masanori, Suzuki Kazunari, Iguchi Kaoru: Intermolecular interaction energy of CH4 trimer by symmetry-adapted perturbation theory. Struct Chem 1995, 6, 287. <https://doi.org/10.1007/BF02293122>
  • Watts John D., Bartlett Rodney J.: Economical triple excitation equation-of-motion coupled-cluster methods for excitation energies. Chemical Physics Letters 1995, 233, 81. <https://doi.org/10.1016/0009-2614(94)01434-W>
  • Sekino Hideo, Bartlett Rodney J.: Frequency-dependent hyperpolarizabilities in the coupled-cluster method: the Kerr effect for molecules. Chemical Physics Letters 1995, 234, 87. <https://doi.org/10.1016/0009-2614(95)00007-Q>
  • McDowell Sean A.C., Amos Roger D., Handy Nicholas C.: Molecular polarisabilities - a comparison of density functional theory with standard ab initio methods. Chemical Physics Letters 1995, 235, 1. <https://doi.org/10.1016/0009-2614(95)00076-G>
  • Howard S.T., Attard G.A., Lieberman H.F.: The polarizabilities of perchlorate, bisulphate and dihydrogen phosphate anions. Chemical Physics Letters 1995, 238, 180. <https://doi.org/10.1016/0009-2614(95)00335-5>
  • Fowler P.W., Legon A.C., Peebles S.A., Steiner E.: Electric and magnetic properties of the BrCl molecule. Chemical Physics Letters 1995, 238, 163. <https://doi.org/10.1016/0009-2614(95)00337-1>
  • Gwaltney Steven R., Bartlett Rodney J.: An application of the equation-of-motion coupled cluster method to the excited states of formaldehyde, acetaldehyde, and acetone. Chemical Physics Letters 1995, 241, 26. <https://doi.org/10.1016/0009-2614(95)00608-7>
  • Varandas A.J.C., Rodrigues S.P.J.: Internuclear dependence of static dipole polarizability in diatomic molecules. Chemical Physics Letters 1995, 245, 66. <https://doi.org/10.1016/0009-2614(95)00936-X>
  • Del Bene Janet E., Watts John D., Bartlett Rodney J.: The electronic absorption spectra of ClOCl and ClClO. An ab initio EOM-CCSD(T) investigation. Chemical Physics Letters 1995, 246, 541. <https://doi.org/10.1016/0009-2614(95)01151-1>
  • Csonka G��bor I., R��ffy J��zsef, Stout Joyce M., Dykstra Clifford E., Neogr��dy Pavel, Urban Miroslav, Sadlej Andrzej J.: The failure of the MO-based theoretical explanations for bending of disiloxane. Journal of Molecular Structure: THEOCHEM 1995, 332, 187. <https://doi.org/10.1016/0166-1280(94)03951-G>
  • B��ndgen Peter, Grein Friedrich, Thakkar Ajit J., Arulmozhiraja S., Kolandaivel P., Mirkin Noemi G., Krimm Samuel: Dipole and quadrupole moments of small molecules. An ab initio study using perturbatively corrected, multi-reference, configuration interaction wave functions. Journal of Molecular Structure: THEOCHEM 1995, 334, 7. <https://doi.org/10.1016/0166-1280(94)03974-P>
  • Bochicchio Roberto C., Ferraro Marta B., Grinberg Horacio, Cavasotto C., Borin Antonio Carlos, Ornellas Fernando R., Morgon N.H., Custodio R., Tostes J.G.R., Taft C.A.: Self-energies for the particle-hole propagator from Feynman-Dyson equations. Journal of Molecular Structure: THEOCHEM 1995, 335, 1. <https://doi.org/10.1016/0166-1280(94)03977-S>
  • van Mourik T., van Duijneveldt F.B.: Ab initio calculations on the C-H��� O hydrogen-bonded systems CH4-H2O, CH3NH2-H2O and CH3NH3+-H2O. Journal of Molecular Structure: THEOCHEM 1995, 341, 63. <https://doi.org/10.1016/0166-1280(95)04208-N>
  • Minaev Boris F., Jonsson Dan, Norman Patrik, Ågren Hans: Character and spectra of triplet states in short polyenes. Chemical Phys 1995, 194, 19. <https://doi.org/10.1016/0301-0104(95)00007-B>
  • Cooper Glyn, Burton Gordon R., Wing Fat Chan, Brion C.E.: Absolute oscillator strengths for the photoabsorption of silane in the valence and Si 2p and 2s regions (7.5–350 eV). Chemical Phys 1995, 196, 293. <https://doi.org/10.1016/0301-0104(95)00085-3>
  • Sauer Stephan P.A., Paidarová Ivana: Calculations of magnetic hyperfine structure constants for the low-lying rovibrational levels of LiH, HF, CH+, and BH. Chemical Phys 1995, 201, 405. <https://doi.org/10.1016/0301-0104(95)00283-9>
  • Fujiang Ding, Fowler Patrick W., Legon A. C.: Geometric and electric properties of the donor–acceptor complex H3N–BF3. J. Chem. Soc., Chem. Commun. 1995, 113. <https://doi.org/10.1039/C39950000113>
  • Coitiño Elena L., Pereira Alberto, Ventura Oscar N.: High‐level ab initio prediction of the structure and infrared spectra of formaldehyde–water radical‐cation complexes. The Journal of Chemical Physics 1995, 102, 2833. <https://doi.org/10.1063/1.468661>
  • Burcl R., Cybulski S. M., Szcze̢śniak M. M., Chal/asiński G.: Towards an analytical three‐body potential of Ar2Cl−. The Journal of Chemical Physics 1995, 103, 299. <https://doi.org/10.1063/1.469642>
  • Burcl Rudolf, Chal/asiński Grzegorz, Bukowski Robert, Szczȩśniak Mal/gorzata M.: On the role of bond functions in interaction energy calculations: Ar⋅⋅⋅HCl, Ar⋅⋅⋅H2O, (HF)2. The Journal of Chemical Physics 1995, 103, 1498. <https://doi.org/10.1063/1.469771>
  • Cybulski Sl/awomir M., Burcl Rudolf, Chal/asiński Grzegorz, Szczȩśniak M. M.: Partitioning of interaction energy in van der Waals complexes involving excited state species: The He(1S)+Cl2(B 3Πu) interaction. The Journal of Chemical Physics 1995, 103, 10116. <https://doi.org/10.1063/1.469913>
  • Urban Miroslav, Sadlej Andrzej J.: Electronic structure and electric properties of the alkali metal dimers. The Journal of Chemical Physics 1995, 103, 9692. <https://doi.org/10.1063/1.469984>
  • Schütz Martin, Hutter Jürg, Lüthi Hans Peter: The molecular and electronic structure ofs‐tetrazine in the ground and first excited state: A theoretical investigation. The Journal of Chemical Physics 1995, 103, 7048. <https://doi.org/10.1063/1.470332>
  • Lotrich Victor F., Williams Hayes L., Szalewicz Krzysztof, Jeziorski Bogumil, Moszynski Robert, Wormer Paul E. S., van der Avoird Ad: Intermolecular potential and rovibrational levels of Ar–HF from symmetry-adapted perturbation theory. J Chem Phys 1995, 103, 6076. <https://doi.org/10.1063/1.470436>
  • Kirpekar Sheela, Oddershede Jens, Jensen Hans Jo/rgen Aagaard: Relativistic corrections to molecular dynamic dipole polarizabilities. The Journal of Chemical Physics 1995, 103, 2983. <https://doi.org/10.1063/1.470486>
  • Kellö Vladimir, Sadlej Andrzej J.: Electron correlation and relativistic effects in the coinage metal compounds. II. Heteronuclear dimers: CuAg, CuAu, and AgAu. The Journal of Chemical Physics 1995, 103, 2991. <https://doi.org/10.1063/1.470487>
  • Bishop David M., Pipin Janusz: Theoretical investigation of the Kerr effect for CH4. J Chem Phys 1995, 103, 4980. <https://doi.org/10.1063/1.470584>
  • Williams Hayes L., Szalewicz Krzysztof, Moszynski Robert, Jeziorski Bogumil/: Dispersion energy in the coupled pair approximation with noniterative inclusion of single and triple excitations. The Journal of Chemical Physics 1995, 103, 4586. <https://doi.org/10.1063/1.470646>
  • Natterer Johannes, Koch Wolfram: Quantum chemical predictions of the electron affinities of carbon-hydrogen clusters C2n H·, the CH binding energies and the gas phase acidities of polyacetylenes C2n H2 for n = 1–3. Mole Phys 1995, 84, 691. <https://doi.org/10.1080/00268979500100471>
  • Russell Anthony J., Spackman Mark A.: Vibrational averaging of electrical properties : Development of a routine theoretical method for polyatomic molecules. Mole Phys 1995, 84, 1239. <https://doi.org/10.1080/00268979500100861>
  • Howard S.T.: Polarizabilities, atoms-in-molecules polarizabilities and bonding in (CN)-, (SCN)-, (OCN)- and (ClO)-. Mole Phys 1995, 85, 395. <https://doi.org/10.1080/00268979500101181>
  • Nagy Jenö, Weaver Donald F., Smith Vedene H.: Ab initio methane dimer intermolecular potentials. Mole Phys 1995, 85, 1179. <https://doi.org/10.1080/00268979500101751>
  • Luo Yi, Ågren Hans, Koch Henrik, Jo/rgensen Poul, Helgaker Trygve: Random-phase calculations of frequency-dependent polarizabilities and hyperpolarizabilities of long polyene chains. Phys. Rev. B 1995, 51, 14949. <https://doi.org/10.1103/PhysRevB.51.14949>
  • Sauer Stephan P. A., Oddershede Jens: Correlated polarization propagator calculations of static polarizabilities. Int J Quantum Chem 1994, 50, 317. <https://doi.org/10.1002/qua.560500502>
  • Urban Miroslav, Watts John D., Bartlett Rodney J.: On the accuracy of molecular properties by coupled-cluster methods for some difficult examples: Oxygen atom, iron atom, and cyano radical. Int J Quantum Chem 1994, 52, 211. <https://doi.org/10.1002/qua.560520121>
  • Pluta Tadeusz, Noga Jozef, Bartlett Rodney J.: Determination of higher electric polarizability tensors from unrelaxed coupled cluster density matrix calculations of electric multipole moments. Int J Quantum Chem 1994, 52, 379. <https://doi.org/10.1002/qua.560520837>
  • Knuts S., Minaev B. F., Ågren H., Vahtras O.: The phosphorescence of benzene obtained byab initio and semi-empirical calculations. Theor Chim Acta 1994, 87, 343. <https://doi.org/10.1007/BF01113390>
  • Packer Martin J., Dalskov Erik K., Sauer Stephan P. A., Oddershede Jens: Correlated dipole polarizabilities and dipole moments of the halides HX and CH3X (X=F, Cl and Br). Theoret. Chim. Acta 1994, 89, 323. <https://doi.org/10.1007/BF01114105>
  • Liegener Christoph, Ågren Hans: Electronic spectra of finite polyenes and polyacetylene obtained by electron and polarization propagator calculations. Theor Chim Acta 1994, 89, 335. <https://doi.org/10.1007/BF01114106>
  • Hrouda Vojtěch, Polášek Martin, Čársky Petr, Michl Josef: Cubic-grid Gaussian basis sets for electron scattering calculations IV. Theor Chim Acta 1994, 89, 401. <https://doi.org/10.1007/BF01114110>
  • Rico Rudolph J., Lee Timothy J., Head-Gordon Martin: The origin of differences between coupled cluster theory and quadratic configuration interaction for excited states. Chemical Physics Letters 1994, 218, 139. <https://doi.org/10.1016/0009-2614(93)E1398-Z>
  • Grayson Martin, Raynes William T.: Electric field effects on proton magnetic shielding in some binary hydrides. Chemical Physics Letters 1994, 218, 270. <https://doi.org/10.1016/0009-2614(93)E1477-X>
  • Fowler P.W., Legon A.C., Peebles S.A.: Rotational spectrum of HCN…HI and a comparison of properties in the series HCN…HX (X=F, Cl, Br, I and CN). Chemical Physics Letters 1994, 226, 501. <https://doi.org/10.1016/0009-2614(94)00760-8>
  • Natterer Johannes, Koch Wolfram, Schröder Detlef, Goldberg Norman, Schwarz Helmut: Combined experimental and theoretical study of the C-H bond strength and the gas phase acidity of triacetylene, C6H2, and the electron affinity of the C6H. radical. Chemical Physics Letters 1994, 229, 429. <https://doi.org/10.1016/0009-2614(94)01075-7>
  • Ángyán János G., Jansen Georg, Loss Michel, Hättig Christof, Heß Bernd A.: Distributed polarizabilities using the topological theory of atoms in molecules. Chemical Physics Letters 1994, 219, 267. <https://doi.org/10.1016/0009-2614(94)87056-X>
  • Evleth E.M., Sadlej Joanna, Cha��asi��ski Grzegorz, Szcz����niak Ma��gorzata M., Murray Jane S., Brinck Tore, Lane Pat, Paulsen Kirn, Politzer Peter: Theoretical characterization of the triply H-bonded complex formed from HSO4��� and H2SO4. Journal of Molecular Structure: THEOCHEM 1994, 307, 179. <https://doi.org/10.1016/0166-1280(94)80128-2>
  • Kikuchi Osamu, Matsuoka Takayuki, Sawahata Hiroyuki, Takahashi Ohgi, Caputo M.C., Ferraro M.B., Lazzeretti P., Malagoli M., Zanasi R., Krishnan P.N., Burke Luke A., Jensen James O.: Ab initio molecular orbital calculations including solvent effects by generalized Born formula. Conformation of zwitterionic forms of glycine, alanine and serine in water. Journal of Molecular Structure: THEOCHEM 1994, 305, 79. <https://doi.org/10.1016/0166-1280(94)80144-4>
  • Ågren Hans, Vahtras Olav, Knuts Sören, Jørgensen Poul: Radiative lifetimes of triplet spin sublevels of the azabenzenes. Chemical Phys 1994, 181, 291. <https://doi.org/10.1016/0301-0104(94)00009-3>
  • Minaev Boris F., Knuts Sören, Ågren Hans: On the interpretation of the external heavy atom effect on singlet-triplet transitions. Chemical Phys 1994, 181, 15. <https://doi.org/10.1016/0301-0104(94)85010-0>
  • Sadlej J., Buch V.: Ab initio study of the intermolecular potential of the water–carbon monoxide complex. The Journal of Chemical Physics 1994, 100, 4272. <https://doi.org/10.1063/1.466309>
  • Neogrády Pavel, Urban Miroslav, Hubac̆ Ivan: Spin adapted restricted Hartree–Fock reference coupled cluster theory for open shell systems. The Journal of Chemical Physics 1994, 100, 3706. <https://doi.org/10.1063/1.466359>
  • Kelterbaum R., Turki N., Rahmouni A., Kochanski E.: About the nature of intermolecular three‐body forces in ionic systems: The case of protonated hydrates. The Journal of Chemical Physics 1994, 100, 1589. <https://doi.org/10.1063/1.466585>
  • Packer Martin J., Sauer Stephan P. A., Oddershede Jens: Correlated dipole oscillator sum rules. The Journal of Chemical Physics 1994, 100, 8969. <https://doi.org/10.1063/1.466701>
  • Moszyński Robert, Cybulski Sl/awomir M., Chal/asiński Grzegorz: Many‐body theory of intermolecular induction interactions. The Journal of Chemical Physics 1994, 100, 4998. <https://doi.org/10.1063/1.467218>
  • Moszynski Robert, Jeziorski Bogumil, Rybak Stanislaw, Szalewicz Krzysztof, Williams Hayes L.: Many‐body theory of exchange effects in intermolecular interactions. Density matrix approach and applications to He–F−, He–HF, H2–HF, and Ar–H2 dimers. The Journal of Chemical Physics 1994, 100, 5080. <https://doi.org/10.1063/1.467225>
  • Fowler P. W., Hunt K. L. C., Kelly H. M., Sadlej A. J.: Multipole polarizabilities of the helium atom and collision‐induced polarizabilities of pairs containing He or H atoms. The Journal of Chemical Physics 1994, 100, 2932. <https://doi.org/10.1063/1.467248>
  • Kobayashi Rika, Koch Henrik, Jo/rgensen Poul: Static polarizabilities and dipole moment derivatives for the closed shell coupled cluster singles and doubles wave function. The Journal of Chemical Physics 1994, 101, 4956. <https://doi.org/10.1063/1.467418>
  • Kukawska‐Tarnawska B., Chal/asiński G., Olszewski K.: Structure and energetics of van der Waals complexes of carbon monoxide with rare gases. He–CO and Ar–CO. The Journal of Chemical Physics 1994, 101, 4964. <https://doi.org/10.1063/1.467419>
  • Moszynski Robert, Wormer Paul E. S., Jeziorski Bogumil, van der Avoird Ad: Symmetry‐adapted perturbation theory calculation of the He–HF intermolecular potential energy surface. The Journal of Chemical Physics 1994, 101, 2811. <https://doi.org/10.1063/1.467596>
  • Fagerström Jan, Oddershede Jens: Effects of the order of the energy asymptotes on the calculations of nuclear magnetic shieldings and static polarizabilities. The Journal of Chemical Physics 1994, 101, 10775. <https://doi.org/10.1063/1.467890>
  • Chal/asiński Grzegorz, Gutowski Maciej, Szcze̢śniak M. M., Sadlej Joanna, Scheiner Steve: Ab initio study of He(1S)+Cl2(X 1Σg,3Πu) potential energy surfaces. The Journal of Chemical Physics 1994, 101, 6800. <https://doi.org/10.1063/1.468308>
  • Sandler P., Jung J. oh, Szczȩs̀niak M. M., Buch V.: The complex of N2 with H2O, D2O, and HDO: A combined ab initio and diffusion Monte Carlo study. The Journal of Chemical Physics 1994, 101, 1378. <https://doi.org/10.1063/1.468475>
  • Dougherty Julieanne, Spackman Mark A.: Accurate prediction of static dipole polarizabilities with moderately sized basis sets : Molecules containing p-block atoms from boron to iodine. Mole Phys 1994, 82, 193. <https://doi.org/10.1080/00268979400100144>
  • Fowler P.W., Kelly H.M., Vaidehi N.: A model for multipole polarizabilities and dispersion coefficients. Mole Phys 1994, 82, 211. <https://doi.org/10.1080/00268979400100154>
  • Grayson M., Raynes W.T.: Electric field effects on the carbon-13 nuclear magnetic shielding in several organic molecules. Mole Phys 1994, 81, 533. <https://doi.org/10.1080/00268979400100351>
  • Archibong Edet F., Thakkar Ajit J.: Polarizabilities of aromatic six-membered rings: azines and ‘inorganic benzenes’. Mole Phys 1994, 81, 557. <https://doi.org/10.1080/00268979400100371>
  • Deleuze Michaël, Pickup Barry T., Delhalle Joseph: Plane wave and orthogonalized plane wave many-body Green's function calculations of photoionization intensities. Mole Phys 1994, 83, 655. <https://doi.org/10.1080/00268979400101501>
  • Glans P, Villa R E La, Luo Y, Agren H, Nordgren J: X-ray emission spectroscopy measurements of fluorine substituted methanes. J. Phys. B: At. Mol. Opt. Phys. 1994, 27, 3399. <https://doi.org/10.1088/0953-4075/27/15/016>
  • Hubač Ivan, Neogrády Pavel: Size-consistent Brillouin-Wigner perturbation theory with an exponentially parametrized wave function: Brillouin-Wigner coupled-cluster theory. Phys. Rev. A 1994, 50, 4558. <https://doi.org/10.1103/PhysRevA.50.4558>
  • Shavitt Isaiah: The History and Evolution of Gaussian Basis Sets. Isr. J. Chem. 1993, 33, 357. <https://doi.org/10.1002/ijch.199300044>
  • Magnusson Eric: Supplementaryd andf functions in molecular wave functions: Optimum and nonoptimum exponents. J Comput Chem 1993, 14, 54. <https://doi.org/10.1002/jcc.540140110>
  • Moszynski Robert, Jeziorski Bogumił, Szalewicz Krzysztof: Møller-Plesset expansion of the dispersion energy in the ring approximation. Int. J. Quantum Chem. 1993, 45, 409. <https://doi.org/10.1002/qua.560450502>
  • Sadlej Joanna, Edwards W. Daniel: A study of the weak interaction in SCO/He and SCO/N2 systems. Int J Quantum Chem 1993, 46, 623. <https://doi.org/10.1002/qua.560460504>
  • Watts John D., Bartlett Rodney J.: Triple excitations in coupled-cluster theory: Energies and analytical derivatives. Int J Quantum Chem 1993, 48, 51. <https://doi.org/10.1002/qua.560480809>
  • Luo Yi, Vahtras Olav, Ågren Hans, Jørgensen Poul: Frequency-dependent polarizabilities and second hyperpolarizabilities of N2. Chemical Physics Letters 1993, 205, 555. <https://doi.org/10.1016/0009-2614(93)80012-E>
  • Kobayashi Rika, Koch Henrik, Jørgensen Poul, Lee Timothy J.: Comparison of coupled-cluster and Brueckner coupled-cluster calculations of molecular properties. Chemical Physics Letters 1993, 211, 94. <https://doi.org/10.1016/0009-2614(93)80057-V>
  • Luo Yi, Ågren Hans, Knuts Sören, Minaev Boris F., Jørgensen Poul: Response theory calculations of the vibronically induced 1A1g−1B2u two-photon spectrum of benzene. Chemical Physics Letters 1993, 209, 513. <https://doi.org/10.1016/0009-2614(93)80126-A>
  • kelly H.M., Fowler P.W.: Quadrupole moments, magnetisabilities and rotational g factors for first- and second-row hydrides. Chemical Physics Letters 1993, 206, 568. <https://doi.org/10.1016/0009-2614(93)80185-R>
  • Bishop David M., Cybulski Sławomir M.: Calculation of electromagnetic properties of the noble gases. Chemical Physics Letters 1993, 211, 255. <https://doi.org/10.1016/0009-2614(93)85194-S>
  • Mura Michael E., Smith Douglas A.: External polarization functions and polarizability calculations for H2. Chemical Physics Letters 1993, 203, 578. <https://doi.org/10.1016/0009-2614(93)85313-D>
  • Fowler P.W., Kelly H.M., Steiner E.: Polarisability and dispersion properties of SF6. Chemical Physics Letters 1993, 203, 189. <https://doi.org/10.1016/0009-2614(93)85385-2>
  • Fowler P.W., Kelly H.M., Sadlej A.J.: Electric and magnetic properties of the phosphorus trifluoride molecule. Chemical Physics Letters 1993, 212, 659. <https://doi.org/10.1016/0009-2614(93)85501-E>
  • Das G.P., Yeates A.T., Dudis D.: Vibronic contribution to static molecular hyperpolarizabilities. Chemical Physics Letters 1993, 212, 671. <https://doi.org/10.1016/0009-2614(93)85503-G>
  • Grayson Martin, Raynes William T.: Electric field effects on the magnetic shielding of first and second row nuclei in some simple molecules. Chemical Physics Letters 1993, 214, 473. <https://doi.org/10.1016/0009-2614(93)85669-F>
  • Fowler P.W., Kelly H.M., Brown R.J.C.: The nitrogen Sternheimer antishielding factor in the ammonium ion. Chemical Physics Letters 1993, 216, 200. <https://doi.org/10.1016/0009-2614(93)89001-X>
  • Granucci Giovanni, Persico Maurizio: Benzene—O2 interaction potential from ab initio calculations. Chemical Physics Letters 1993, 205, 331. <https://doi.org/10.1016/0009-2614(93)89251-C>
  • Ajith Perera S., Bartlett Rodney J.: Relativistic effects at the correlated level. An application to interhalogens. Chemical Physics Letters 1993, 216, 606. <https://doi.org/10.1016/0009-2614(93)90150-Y>
  • Jaroszewski L., Lesynga B., McCammon J.A.: Ab initio potential energy functions for proton transfer in [H3N ��� H ��� NH3]+ and [H3N ��� H ��� OH2]+. Journal of Molecular Structure: THEOCHEM 1993, 283, 57. <https://doi.org/10.1016/0166-1280(93)87114-S>
  • Salazar Mary C., Hern��ndez Antonio J., Diercksen Geerd H.F.: MBPT study of the CO-H2 van der Waals interaction. Journal of Molecular Structure: THEOCHEM 1993, 287, 139. <https://doi.org/10.1016/0166-1280(93)87215-Y>
  • Benassi Rois, Luca Fiandri G., Taddei Ferdinando, Knuts S��ren, Vahtras Olav, ��gren Hans, Cai Z.-L., Xiao H.-M.: Influence of sulphur oxidation on the conformational and molecular stability of dimethyl disulphide: a theoretical ab initio MO approach. Journal of Molecular Structure: THEOCHEM 1993, 279, 239. <https://doi.org/10.1016/0166-1280(93)90073-K>
  • Koch Henrik, Ågren Hans, Jørgensen Poul, Helgaker Trygve, Jensen Hans Jørgen Aa.: Large scale random phase calculations for direct self-consistent field wavefunctions. Chemical Phys 1993, 172, 13. <https://doi.org/10.1016/0301-0104(93)80102-F>
  • Bishop David M.: The vibrational Stark effect. The Journal of Chemical Physics 1993, 98, 3179. <https://doi.org/10.1063/1.464090>
  • Sekino Hideo, Bartlett Rodney J.: Molecular hyperpolarizabilities. J Chem Phys 1993, 98, 3022. <https://doi.org/10.1063/1.464129>
  • Kellö Vladimir, Sadlej Andrzej J.: Quasirelativistic studies of molecular electric properties: Dipole moments of the group IVa oxides and sulfides. The Journal of Chemical Physics 1993, 98, 1345. <https://doi.org/10.1063/1.464301>
  • Bishop David M., Kirtman Bernard, Kurtz Henry A., Rice Julia E.: Calculation of vibrational dynamic hyperpolarizabilities for H2O, CO2, and NH3. The Journal of Chemical Physics 1993, 98, 8024. <https://doi.org/10.1063/1.464556>
  • Cybulski Sl/awomir M., Bishop David M.: Calculations of magnetic properties. II. Electron‐correlated nuclear shielding constants for nine small molecules. The Journal of Chemical Physics 1993, 98, 8057. <https://doi.org/10.1063/1.464561>
  • Chal/asiński G., Szczȩśniak M. M., Scheiner S.: Proton‐donor properties of water and ammonia in van der Waals complexes. Be–H2O and Be–NH3. The Journal of Chemical Physics 1993, 98, 7020. <https://doi.org/10.1063/1.464745>
  • Szczȩśniak M. M., Chal/asiński G., Cybulski S. M., Cieplak P.: Ab initio study of the potential energy surface of CH4‐H2O. The Journal of Chemical Physics 1993, 98, 3078. <https://doi.org/10.1063/1.465050>
  • Ågren Hans, Vahtras Olav, Koch Henrik, Jo/rgensen Poul, Helgaker Trygve: Direct atomic orbital based self‐consistent‐field calculations of nonlinear molecular properties. Application to the frequency dependent hyperpolarizability of para‐nitroaniline. The Journal of Chemical Physics 1993, 98, 6417. <https://doi.org/10.1063/1.465099>
  • Zolotoukhina Tanya N., Kotake Susumu: Ab initio study of intermolecular potential for dimers XO–HE (X=N,C). The Journal of Chemical Physics 1993, 99, 2855. <https://doi.org/10.1063/1.465194>
  • Spirko Vladimir, Luo Yi, Ågren Hans, Jo̸rgensen Poul: Dipole hyperpolarizability surfaces of ammonia. J Chem Phys 1993, 99, 9815. <https://doi.org/10.1063/1.465463>
  • Szczȩśniak M. M., Chal/asiński G., Piecuch P.: The nonadditive interactions in the Ar2HF and Ar2HCl clusters: An ab initio study. The Journal of Chemical Physics 1993, 99, 6732. <https://doi.org/10.1063/1.465816>
  • Lazzeretti P., Malagoli M., Turci L., Zanasi R.: Calculation of dynamic electric dipole polarizability, nuclear electric shieldings, and their Cauchy moments in benzene. The Journal of Chemical Physics 1993, 99, 6027. <https://doi.org/10.1063/1.465901>
  • Sadlej Joanna, Szczȩśniak M. M., Chal/asiński G.: Abinitiostudy of the H2CO–Ar complex. The Journal of Chemical Physics 1993, 99, 5211. <https://doi.org/10.1063/1.465989>
  • Sadlej Joanna, Chal/asiński G., Szczȩśniak M. M.: On the nature of the interaction energy in the Ar–ClF complex. The Journal of Chemical Physics 1993, 99, 3700. <https://doi.org/10.1063/1.466145>
  • Dolg Michael, Nicklass Andreas, Stoll Hermann: On the dipole moment of PbO. J Chem Phys 1993, 99, 3614. <https://doi.org/10.1063/1.466158>
  • Kellö Vladimir, Sadlej Andrzej J., Faegri Knut: Electron-correlation and relativistic contributions to atomic dipole polarizabilities: Alkali-metal atoms. Phys. Rev. A 1993, 47, 1715. <https://doi.org/10.1103/PhysRevA.47.1715>
  • Sekino Hideo, Bartlett Rodney J.: New algorithm for high-order time-dependent hartree-fock theory for nonlinear optical properties. Int J Quantum Chem 1992, 43, 119. <https://doi.org/10.1002/qua.560430111>
  • Thakkar Ajit J., Koga Toshikatsu, Matsuyama Hisashi, Archibong Edet F.: Constrained self-consistent-field wave functions with improved long-range behavior. Int J Quantum Chem 1992, 44, 985. <https://doi.org/10.1002/qua.560440604>
  • Pickup B. T.: The perturbed electron propagator approach to molecular response properties. Int J Quantum Chem 1992, 44, 13. <https://doi.org/10.1002/qua.560440806>
  • Urban M., Bartlett Rodney J., Alexander S. A.: Basis set quantum chemistry and quantum Monte Carlo: Selected atomic and molecular results. Int J Quantum Chem 1992, 44, 271. <https://doi.org/10.1002/qua.560440824>
  • Čársky P., Michl J.: Heavy-atom tunneling in cyclobutadiene:Ab initio calculation of the intensities ofa g Raman lines. Theor Chim Acta 1992, 84, 125. <https://doi.org/10.1007/BF01117408>
  • Perez Juan J., O. Villar Hugo: Computation of the polarizability of anthracene. chem phys letts 1992, 188, 604. <https://doi.org/10.1016/0009-2614(92)80874-B>
  • Andersson K., Borowski P., Fowler P.W., Malmqvist P.-Å., Roos B.O., Sadlej A.J.: Electric properties of the ozone molecule. chem phys letts 1992, 190, 367. <https://doi.org/10.1016/0009-2614(92)85353-C>
  • Barysz Maria, Rittby Magnus, Bartlett Rodney J.: Fock space multi-reference coupled-cluster study of excitation energies and dipole oscillator strengths of ozone. chem phys letts 1992, 193, 373. <https://doi.org/10.1016/0009-2614(92)85645-Q>
  • Cybulski Sławomir M., Chałasiński Grzegorz: Perturbation analysis of the supermolecule interaction energy and the basis set superposition error. Chemical Physics Letters 1992, 197, 591. <https://doi.org/10.1016/0009-2614(92)85821-Q>
  • Latajka Zdzislaw, Scheiner Steve, Chalasinski Grzegorz: Basis set superposition error in proton transfer potentials. chem phys letts 1992, 196, 384. <https://doi.org/10.1016/0009-2614(92)85986-K>
  • Slanina Zdeneˇk: On thermodynamics of the gas-phase isomeric heterodimers of nitrous oxide and hydrogen fluoride. Thermochimica 1992, 197, 181. <https://doi.org/10.1016/0040-6031(92)87049-G>
  • El Bakali Kassimi N., Tadjeddine M., Flament J.P., Berthier G., Gervais H.P.: Polarization functions for the calculations of polarizability and hyperpolarizability. Application to the helium atom and the hydrogen molecule. Journal of Molecular Structure: THEOCHEM 1992, 254, 177. <https://doi.org/10.1016/0166-1280(92)80063-R>
  • Diercksen G.H.F., Hern��ndez A.J., Berthier G., Defranceschi M., Lazzeretti P., Tsoucaris G., Zanasi R., de la Vega J.M.Garcia, Miguel B.: Finite-field fourth-order MBPT calculations of dipole moments, field, and field-gradient polarizabilities of diatomic molecules. Journal of Molecular Structure: THEOCHEM 1992, 254, 191. <https://doi.org/10.1016/0166-1280(92)80064-S>
  • Berthier G., Defranceschi M., Lazzeretti P., Tsoucaris G., Zanasi R.: Dipole moments and polarizabilities of some substituted pyridine-1-oxides for optoelectronics. Journal of Molecular Structure: THEOCHEM 1992, 254, 205. <https://doi.org/10.1016/0166-1280(92)80065-T>
  • Sadlej Joanna: A quantum chemical study of the hydrogen bonding in a weakly bound SCO-HF complex. Journal of Molecular Structure: THEOCHEM 1992, 253, 187. <https://doi.org/10.1016/0166-1280(92)87107-B>
  • Latajka Zdzis��aw: Structure, energetics, and vibrational spectrum of H2O-X��� (X = F, Cl) complexes. Journal of Molecular Structure: THEOCHEM 1992, 253, 225. <https://doi.org/10.1016/0166-1280(92)87110-L>
  • Scheiner Steve: On the underlying source of energetics of bending of hydrogen bonds. Journal of Molecular Structure: THEOCHEM 1992, 256, 1. <https://doi.org/10.1016/0166-1280(92)87154-R>
  • Moszynski Robert, Jeziorski Bogumił, Szalewicz Krzysztof: Many-body symmetry-adapted perturbation theory study of the He⋯F− interaction. Chemical Phys 1992, 166, 329. <https://doi.org/10.1016/0301-0104(92)80093-B>
  • Nordfors David, Ågren Hans, Mikkelsen Kurt V.: The XPS core spectral functions of free and physisorbed molecular oxygen. Chemical Phys 1992, 164, 173. <https://doi.org/10.1016/0301-0104(92)87141-U>
  • Fowler Patrick W., Špirko Vladimír: Theoretical 17O nuclear quadrupole coupling surface for the hydroxonium ion. J. Chem. Soc., Faraday Trans. 1992, 88, 2811. <https://doi.org/10.1039/FT9928802811>
  • Kisiel Zbigniew, Fowler Patrick W., Legon Anthony C.: Investigation of the rotational spectrum of the hydrogen-bonded dimer CF2CH2⋯HCl. J. Chem. Soc., Faraday Trans. 1992, 88, 3385. <https://doi.org/10.1039/FT9928803385>
  • Sadlej Andrzej J.: Electric properties of diatomic interhalogens. A study of the electron correlation and relativistic contributions. The Journal of Chemical Physics 1992, 96, 2048. <https://doi.org/10.1063/1.462056>
  • Szczȩśniak M. M., Chal/asiński G., Cybulski S. M.: Analysis of the intermolecular potential of Ar–CH4: Anabinitiostudy. The Journal of Chemical Physics 1992, 96, 463. <https://doi.org/10.1063/1.462482>
  • Zhang Q., Chenyang L., Ma Y., Fish F., Szczȩśniak M. M., Buch V.: Intermolecular potential of H2O⋅⋅⋅H2 in the van der Waals region. An ab initio study. The Journal of Chemical Physics 1992, 96, 6039. <https://doi.org/10.1063/1.462645>
  • Grant A. J., Pickup B. T.: Analysis of the dipole polarizabilities of polyenes. The Journal of Chemical Physics 1992, 97, 3521. <https://doi.org/10.1063/1.462986>
  • Chal/asiński G., Szczȩśniak M. M., Scheiner S.: Proton–donor properties of water and ammonia in van der Waals complexes with rare‐gas atoms. Kr–H2O and Kr–NH3. The Journal of Chemical Physics 1992, 97, 8181. <https://doi.org/10.1063/1.463440>
  • Cybulski Sl/awomir M.: Convergence properties of coupled Hartree–Fock theory of intermolecular interactions. The Journal of Chemical Physics 1992, 97, 7545. <https://doi.org/10.1063/1.463474>
  • Fowler P. W., Steiner E.: The temperature‐independent paramagnetism of MnO4−: A coupled Hartree–Fock study. The Journal of Chemical Physics 1992, 97, 4215. <https://doi.org/10.1063/1.463924>
  • Sadlej Andrzej J., Kellö Vladimir: Electron correlation and relativistic contributions to molecular electric properties: dipole and quadrupole moments of cyanogen halides. Mole Phys 1992, 75, 209. <https://doi.org/10.1080/00268979200100161>
  • Woliński K., Sadlej A.J.: Evaluation of the multipole-induced-multipole model: incremental dipole polarizabilities in the CH4…He system. Mole Phys 1992, 75, 221. <https://doi.org/10.1080/00268979200100171>
  • Pyper N.C., Pike C.G., Edwards P.P.: The polarizabilities of species present in ionic solutions. Mole Phys 1992, 76, 353. <https://doi.org/10.1080/00268979200101381>
  • Åstrand Per-Olof, Karlström Gunnar: Local polarizability calculations with localized orbitals in the uncoupled Hartree-Fock approximation. Mole Phys 1992, 77, 143. <https://doi.org/10.1080/00268979200102361>
  • Ferraro M. B., Herr T. E., Lazzeretti P., Malagoli M., Zanasi R.: Calculation of molecular magnetic properties within the Landau gauge. Phys. Rev. A 1992, 45, 6272. <https://doi.org/10.1103/PhysRevA.45.6272>
  • Andersson Kerstin, Sadlej Andrzej J.: Electric dipole polarizabilities of atomic valence states. Phys. Rev. A 1992, 46, 2356. <https://doi.org/10.1103/PhysRevA.46.2356>
  • Čársky Petr, Downing John W., Michl Josef: Ag vibrational levels of cyclobutadiene on a new potential energy surface. Int J Quantum Chem 1991, 40, 415. <https://doi.org/10.1002/qua.560400313>
  • Nordfors David, Ågren Hans, Jensen Hans Jørgen Aa.: MCSCF/MCLRStudies of potential energy surfaces, spectra, and properties of theX1A1anda3B2states of ozone. Int. J. Quantum Chem. 1991, 40, 475. <https://doi.org/10.1002/qua.560400404>
  • Legon A.C., Wallwork A.L., Fowler P.W.: Nuclear quadrupole coupling constant in dinitrogen: a determination from the rotational spectrum of N2...HCCH. chem phys letts 1991, 184, 175. <https://doi.org/10.1016/0009-2614(91)87183-C>
  • Sanchez de Merás Alfredo M., Jensen Hans Jørgen Aa., Jørgensen Poul, Olsen Jeppe: Restricted and complete-active-space multiconfiguration linear response calculations of the polarizability of formamide and urea. Chemical Physics Letters 1991, 186, 379. <https://doi.org/10.1016/0009-2614(91)90195-F>
  • Ford George P., Herman P.S., Lane Pat, Murray Jane S., Politzer Peter, Lazzeretti P., Tossell J.A.: Comparison of the relative stabilities of polycyclic aryl nitrenium ions and arylmethyl cations: ab initio and semiempirical molecular orbital calculations. Journal of Molecular Structure: THEOCHEM 1991, 236, 269. <https://doi.org/10.1016/0166-1280(91)80030-C>
  • Latajka Zdzis��aw: Basis sets for molecular interactions. Journal of Molecular Structure: THEOCHEM 1991, 251, 245. <https://doi.org/10.1016/0166-1280(91)85148-Z>
  • Sadlej Andrzej J., Urban Miroslav: Medium-size polarized basis sets for high-level-correlated calculations of molecular electric properties. Journal of Molecular Structure: THEOCHEM 1991, 234, 147. <https://doi.org/10.1016/0166-1280(91)89010-X>
  • Latajka Zdzis��aw, Scheiner Steve: Correlated proton transfer potentials. (HO-H-OH)��� and (H2O-H-OH2)+. Journal of Molecular Structure: THEOCHEM 1991, 234, 373. <https://doi.org/10.1016/0166-1280(91)89024-U>
  • Alcam�� M., M�� O., Y����ez M., Latajka Zdzis��aw, Scheiner Steve, Sokalski W.Andrzej, Roszak Szczepan M.: An AB initio molecular orbital study of the structure, energetics and bond activation of Al+ complexes. Journal of Molecular Structure: THEOCHEM 1991, 234, 357. <https://doi.org/10.1016/0166-1280(91)89025-V>
  • Diercksen Geerd H.F., Sadlej Andrzej J.: Ground state electric properties of NaH. Chemical Phys 1991, 158, 9. <https://doi.org/10.1016/0301-0104(91)87050-6>
  • Diercksen Geerd H.F., Sadlej Andrzej J., Urban Miroslav: Electric properties of ionic diatoms: BeO. Chemical Phys 1991, 158, 19. <https://doi.org/10.1016/0301-0104(91)87051-V>
  • Chal/asiński G., Szczȩśniak M. M., Cieplak P., Scheiner S.: Ab initio study of intermolecular potential of H2O trimer. The Journal of Chemical Physics 1991, 94, 2873. <https://doi.org/10.1063/1.459809>
  • Chal/asiński G., Szczȩśniak M. M., Scheiner S.: Abinitiostudy of the intermolecular potential of Ar–H2O. The Journal of Chemical Physics 1991, 94, 2807. <https://doi.org/10.1063/1.459857>
  • Spackman Mark A.: Time‐dependent Hartree–Fock second‐order molecular properties with a moderately sized basis set. I. The frequency dependence of the dipole polarizability. The Journal of Chemical Physics 1991, 94, 1288. <https://doi.org/10.1063/1.460038>
  • Chal/asiński G., Szczȩśniak M. M., Kukawska‐Tarnawska B.: Ab initio study of intermolecular potential for ArHCl. The Journal of Chemical Physics 1991, 94, 6677. <https://doi.org/10.1063/1.460244>
  • Lazzeretti Paolo, Malagoli Massimo, Zanasi Riccardo: Virial sum rules for nuclear electric shieldings and geometrical derivatives of dipole and quadrupole molecular moments. The Journal of Chemical Physics 1991, 94, 448. <https://doi.org/10.1063/1.460360>
  • Sekino Hideo, Bartlett Rodney J.: Hyperpolarizabilities of molecules with frequency dependence and electron correlation. The Journal of Chemical Physics 1991, 94, 3665. <https://doi.org/10.1063/1.460705>
  • Sadlej Andrzej J.: The dipole moment of AuH. J Chem Phys 1991, 95, 2614. <https://doi.org/10.1063/1.460914>
  • Zhang Q., Sabelli N., Buch V.: Potential energy surface of H⋅⋅⋅H2O. J Chem Phys 1991, 95, 1080. <https://doi.org/10.1063/1.461136>
  • Gay David H., Dai Houfeng, Beck Donald R.: Obtaining accurate pressure second virial coefficients for methane from an ab initio pair potential. The Journal of Chemical Physics 1991, 95, 9106. <https://doi.org/10.1063/1.461189>
  • Åstrand P.‐O., Wallqvist A., Karlström G., Linse P.: Properties of urea–water solvation calculated from a new ab initio polarizable intermolecular potential. The Journal of Chemical Physics 1991, 95, 8419. <https://doi.org/10.1063/1.461271>
  • Rybak Stanisl/aw, Jeziorski Bogumil/, Szalewicz Krzysztof: Many‐body symmetry‐adapted perturbation theory of intermolecular interactions. H2O and HF dimers. The Journal of Chemical Physics 1991, 95, 6576. <https://doi.org/10.1063/1.461528>
  • Szczȩśniak Mal/gorzata M., Kendall Rick A., Chal/asiński Grzegorz: Ab initio study of the nonadditive effects in the trimer of ammonia. The Journal of Chemical Physics 1991, 95, 5169. <https://doi.org/10.1063/1.461685>
  • Urban Miroslav, Sadlej Andrzej J.: A study of the accuracy of the CCSD+T(CCSD) approximation. Electric properties of KH and RbH. The Journal of Chemical Physics 1991, 95, 5490. <https://doi.org/10.1063/1.461829>
  • Woliński K., Sadlej A.J., Karlström G.: Molecular quadrupole moments. Mole Phys 1991, 72, 425. <https://doi.org/10.1080/00268979100100331>
  • Fowler P.W., Sadlej A.J.: Correlated studies of electric properties of ionic molecules: alkali and alkaline-earth hydrides, halides and chalcogenides. Molecular Physics 1991, 73, 43. <https://doi.org/10.1080/00268979100101041>
  • Fowler P.W., Steiner E.: Paramagnetic closed-shell molecules: the isoelectronic series CH+, BH and BeH-. Mole Phys 1991, 74, 1147. <https://doi.org/10.1080/00268979100102871>
  • Sadlej Andrzej J., Urban Miroslav, Gropen Odd: Relativistic and electron-correlation contributions to the dipole polarizability of the alkaline-earth-metal atoms Ca, Sr, and Ba. Phys. Rev. A 1991, 44, 5547. <https://doi.org/10.1103/PhysRevA.44.5547>
  • Urban Miroslav, Sadlej Andrzej J.: The nuclear quadrupole moment of Li: Refined calculations of electric field gradients in LiH, LiF, and LiCl. Chemical Physics Letters 1990, 173, 157. <https://doi.org/10.1016/0009-2614(90)80070-T>
  • Jaroszewski Lukasz, Lesyng Bogdan, Tanner John J., McCammon J.Andrew: Ab initio study of proton transfer in [H3N−H−NH3]+ and [H3N−H−OH2]+. Chemical Physics Letters 1990, 175, 282. <https://doi.org/10.1016/0009-2614(90)80111-P>
  • Lazzeretti P., Malagoli M., Zanasi R.: Coupled Hartree-Fock calculations of atomic polar tensors and the dipole polarisability of the benzene molecule. Chemical Physics Letters 1990, 167, 101. <https://doi.org/10.1016/0009-2614(90)85078-Q>
  • Fowler P.W., Diercksen G.H.F.: Polarisabilities of triply bonded molecules: The 14- and 26-electron systems CN−, N2, HCN, C2H2, C2N2, HC3N and C4H2. Chemical Physics Letters 1990, 167, 105. <https://doi.org/10.1016/0009-2614(90)85079-R>
  • Cybulski Sławomir M., Scheiner Steve: Comparison of Morokuma and perturbation theory approaches to decomposition of interaction energy. (NH4)+…NH3. Chemical Physics Letters 1990, 166, 57. <https://doi.org/10.1016/0009-2614(90)87050-2>
  • Sadlej J.: Ab initio studies of the structures and energies of the N2O���He and CO2���He complexes. Journal of Molecular Structure: THEOCHEM 1990, 209, 231. <https://doi.org/10.1016/0166-1280(90)80078-3>
  • Slanina Zden��k: Isomeric stability interplay in the N2O-HF(g) system. Journal of Molecular Structure: THEOCHEM 1990, 209, 149. <https://doi.org/10.1016/0166-1280(90)85052-O>
  • Špirko Vladimir, Aa. Jensen Hans Jørgen, Jørgensen Poul: Dipole polarizability surfaces of ammonia. Chemical Phys 1990, 144, 343. <https://doi.org/10.1016/0301-0104(90)80099-J>
  • Fowler P.W.: Dispersion dipoles, quadrupoles and electric-field gradients. Chemical Phys 1990, 143, 447. <https://doi.org/10.1016/0301-0104(90)87024-6>
  • Grant A.J., Pickup B.T.: An analysis of molecular response properties. chem phys letts 1990, 174, 523. <https://doi.org/10.1016/S0009-2614(90)87190-3>
  • Fowler Patrick W., Špirko Vladimír: Theoretical 14N nuclear quadrupole coupling surface for ammonia. J. Chem. Soc., Faraday Trans. 1990, 86, 1991. <https://doi.org/10.1039/FT9908601991>
  • Cybulski S. M., Chal/asiński G., Moszyński R.: On decomposition of second‐order Mo/ller–Plesset supermolecular interaction energy and basis set effects. The Journal of Chemical Physics 1990, 92, 4357. <https://doi.org/10.1063/1.457743>
  • Szczȩśniak M. M., Chal/asiński G., Cybulski S. M., Scheiner S.: Intermolecular potential of the methane dimer and trimer. The Journal of Chemical Physics 1990, 93, 4243. <https://doi.org/10.1063/1.458757>
  • Koch Henrik, Jensen Hans Jo/rgen Aa., Jo/rgensen Poul, Helgaker Trygve: Excitation energies from the coupled cluster singles and doubles linear response function (CCSDLR). Applications to Be, CH+, CO, and H2O. The Journal of Chemical Physics 1990, 93, 3345. <https://doi.org/10.1063/1.458815>
  • Kisiel Z., Fowler P. W., Legon A. C.: Rotational spectrum, structure, and chlorine nuclear quadrupole tensor of the vinyl fluoride–HCl dimer. The Journal of Chemical Physics 1990, 93, 3054. <https://doi.org/10.1063/1.458839>
  • Kisiel Z., Fowler P. W., Legon A. C., Devanne D., Dixneuf P.: An investigation of hydrogen bonding between HCl and vinylacetylene: A molecule with two different π‐acceptor sites. The Journal of Chemical Physics 1990, 93, 6249. <https://doi.org/10.1063/1.458994>
  • Kellö Vladimir, Sadlej Andrzej J.: Estimates of relativistic contributions to molecular properties. J Chem Phys 1990, 93, 8122. <https://doi.org/10.1063/1.459342>
  • Fowler P. W., Jo/rgensen P., Olsen J.: C6dispersion coefficients in multiconfiguration self‐consistent field linear response theory. The Journal of Chemical Physics 1990, 93, 7256. <https://doi.org/10.1063/1.459448>
  • Packer M.J., Raynes W.T.: Electric field effects on the 13C and 19F nuclear shielding in HF and CH3F. Mole Phys 1990, 69, 391. <https://doi.org/10.1080/00268979000100291>
  • Fowler P. W.: A User's Guide to Polarisabilities and Dispersion Coefficients for Ions in Crystals. Molecular Simulation 1990, 4, 313. <https://doi.org/10.1080/08927029008022394>
  • Špirko Vladimir, Diercksen Geerd H.F., Sadlej Andrzej J., Urban Miroslav: Vibrational spectrum of FHF− from high-level correlated calculations of potential energy surfaces. Chemical Physics Letters 1989, 161, 519. <https://doi.org/10.1016/0009-2614(89)87032-0>
  • Chal/asiński G., Cybulski S. M., Szczȩśniak M. M., Scheiner S.: Analysis of the potential energy surface of Ar–NH3. The Journal of Chemical Physics 1989, 91, 7809. <https://doi.org/10.1063/1.457249>
  • Chal/asiński G., Cybulski S. M., Szcze̢śniak M. M., Scheiner S.: Nonadditive effects in HF and HCl trimers. The Journal of Chemical Physics 1989, 91, 7048. <https://doi.org/10.1063/1.457322>