Collection of Czechoslovak Chemical Communications - digital archive 

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• Aldossary Abdulrahman, Head-Gordon Martin: Non-iterative method for constructing valence antibonding molecular orbitals and a molecule-adapted minimum basis. The Journal of Chemical Physics 2022, 157. <https://doi.org/10.1063/5.0095443>
• Surjuse Kshitijkumar, Chamoli Somesh, Nayak Malaya K., Dutta Achintya Kumar: A low-cost four-component relativistic equation of motion coupled cluster method based on frozen natural spinors: Theory, implementation, and benchmark. The Journal of Chemical Physics 2022, 157. <https://doi.org/10.1063/5.0125868>
• Gonthier Jérôme F., Radin Maxwell D., Buda Corneliu, Doskocil Eric J., Abuan Clena M., Romero Jhonathan: Measurements as a roadblock to near-term practical quantum advantage in chemistry: Resource analysis. Phys. Rev. Research 2022, 4. <https://doi.org/10.1103/PhysRevResearch.4.033154>
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• Gyevi-Nagy László, Kállay Mihály, Nagy Péter R.: Accurate Reduced-Cost CCSD(T) Energies: Parallel Implementation, Benchmarks, and Large-Scale Applications. J. Chem. Theory Comput. 2021, 17, 860. <https://doi.org/10.1021/acs.jctc.0c01077>
• Lesiuk Michał: Near-Exact CCSDT Energetics from Rank-Reduced Formalism Supplemented by Non-iterative Corrections. J. Chem. Theory Comput. 2021, 17, 7632. <https://doi.org/10.1021/acs.jctc.1c00933>
• Irmler Andreas, Gallo Alejandro, Grüneis Andreas: Focal-point approach with pair-specific cusp correction for coupled-cluster theory. The Journal of Chemical Physics 2021, 154. <https://doi.org/10.1063/5.0050054>
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• Suliman Siba, Pitoňák Michal, Cernusak Ivan, Louis Florent: On the applicability of the MP2.5 approximation for open-shell systems. Case study of atmospheric reactivity. Computational and Theoretical Chemistry 2020, 1186, 112901. <https://doi.org/10.1016/j.comptc.2020.112901>
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• Smith Daniel G. A., Burns Lori A., Simmonett Andrew C., Parrish Robert M., Schieber Matthew C., Galvelis Raimondas, Kraus Peter, Kruse Holger, Di Remigio Roberto, Alenaizan Asem, James Andrew M., Lehtola Susi, Misiewicz Jonathon P., Scheurer Maximilian, Shaw Robert A., Schriber Jeffrey B., Xie Yi, Glick Zachary L., Sirianni Dominic A., O’Brien Joseph Senan, Waldrop Jonathan M., Kumar Ashutosh, Hohenstein Edward G., Pritchard Benjamin P., Brooks Bernard R., Schaefer Henry F., Sokolov Alexander Yu., Patkowski Konrad, DePrince A. Eugene, Bozkaya Uğur, King Rollin A., Evangelista Francesco A., Turney Justin M., Crawford T. Daniel, Sherrill C. David: PSI4 1.4: Open-source software for high-throughput quantum chemistry. The Journal of Chemical Physics 2020, 152. <https://doi.org/10.1063/5.0006002>
• Bartlett Rodney J., Park Young Choon, Bauman Nicholas P., Melnichuk Ann, Ranasinghe Duminda, Ravi Moneesha, Perera Ajith: Index of multi-determinantal and multi-reference character in coupled-cluster theory. The Journal of Chemical Physics 2020, 153. <https://doi.org/10.1063/5.0029339>
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• Melicherčík Miroslav, Suchá Denisa, Neogrády Pavel, Pitoňák Michal: Off‐center Gaussian functions: Applications toward larger basis sets, post‐second‐order correlation treatment, and truncated virtual orbital space in investigations of noncovalent interactions. Int J of Quantum Chemistry 2018, 118. <https://doi.org/10.1002/qua.25580>
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• Claudino Daniel, Bartlett Rodney J.: Coupled-cluster based basis sets for valence correlation calculations. New primitives, frozen atomic natural orbitals, and basis sets from double to hextuple zeta for atoms H, He, and B–Ne. The Journal of Chemical Physics 2018, 149. <https://doi.org/10.1063/1.5039741>
• Park Young Choon, Perera Ajith, Bartlett Rodney J.: Low scaling EOM-CCSD and EOM-MBPT(2) method with natural transition orbitals. The Journal of Chemical Physics 2018, 149. <https://doi.org/10.1063/1.5045340>
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• Labanc Daniel, Šulka Martin, Pitoňák Michal, Černušák Ivan, Urban Miroslav, Neogrády Pavel: Benchmark CCSD(T) and DFT study of binding energies in Be7 − 12: in search of reliable DFT functional for beryllium clusters. Molecular Physics 2018, 116, 1259. <https://doi.org/10.1080/00268976.2017.1420259>
• Kaliman Ilya A., Krylov Anna I.: New algorithm for tensor contractions on multi-core CPUs, GPUs, and accelerators enables CCSD and EOM-CCSD calculations with over 1000 basis functions on a single compute node. J. Comput. Chem. 2017, 38, 842. <https://doi.org/10.1002/jcc.24713>
• Yang Chong, Dreuw Andreas: Evaluation of the restricted virtual space approximation in the algebraic‐diagrammatic construction scheme for the polarization propagator to speed‐up excited‐state calculations. J Comput Chem 2017, 38, 1528. <https://doi.org/10.1002/jcc.24794>
• Sirianni Dominic A., Burns Lori A., Sherrill C. David: Comparison of Explicitly Correlated Methods for Computing High-Accuracy Benchmark Energies for Noncovalent Interactions. J. Chem. Theory Comput. 2017, 13, 86. <https://doi.org/10.1021/acs.jctc.6b00797>
• Parrish Robert M., Burns Lori A., Smith Daniel G. A., Simmonett Andrew C., DePrince A. Eugene, Hohenstein Edward G., Bozkaya Uğur, Sokolov Alexander Yu., Di Remigio Roberto, Richard Ryan M., Gonthier Jérôme F., James Andrew M., McAlexander Harley R., Kumar Ashutosh, Saitow Masaaki, Wang Xiao, Pritchard Benjamin P., Verma Prakash, Schaefer Henry F., Patkowski Konrad, King Rollin A., Valeev Edward F., Evangelista Francesco A., Turney Justin M., Crawford T. Daniel, Sherrill C. David: Psi4 1.1: An Open-Source Electronic Structure Program Emphasizing Automation, Advanced Libraries, and Interoperability. J. Chem. Theory Comput. 2017, 13, 3185. <https://doi.org/10.1021/acs.jctc.7b00174>
• Kumar Ashutosh, Crawford T. Daniel: Frozen Virtual Natural Orbitals for Coupled-Cluster Linear-Response Theory. J. Phys. Chem. A 2017, 121, 708. <https://doi.org/10.1021/acs.jpca.6b11410>
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• Aquilante Francesco, Delcey Mickaël G., Pedersen Thomas Bondo, Fdez. Galván Ignacio, Lindh Roland: Inner projection techniques for the low-cost handling of two-electron integrals in quantum chemistry. Molecular Physics 2017, 115, 2052. <https://doi.org/10.1080/00268976.2017.1284354>
• Sánchez H.R., Pis Diez R.: Low cost estimation of the contribution of post-CCSD excitations to the total atomization energy using density functional theory calculations. Chemical Physics Letters 2016, 649, 68. <https://doi.org/10.1016/j.cplett.2016.02.040>
• Řezáč Jan, Hobza Pavel: Benchmark Calculations of Interaction Energies in Noncovalent Complexes and Their Applications. Chem. Rev. 2016, 116, 5038. <https://doi.org/10.1021/acs.chemrev.5b00526>
• Chakraborty Rahul, Ghosh Debashree: The effect of sequence on the ionization of guanine in DNA. Phys. Chem. Chem. Phys. 2016, 18, 6526. <https://doi.org/10.1039/C5CP07804K>
• Bozkaya Uğur, Sherrill C. David: Analytic energy gradients for the coupled-cluster singles and doubles method with the density-fitting approximation. The Journal of Chemical Physics 2016, 144. <https://doi.org/10.1063/1.4948318>
• Byrd Jason N., Lutz Jesse J., Jin Yifan, Ranasinghe Duminda S., Montgomery John A., Perera Ajith, Duan Xiaofeng F., Burggraf Larry W., Sanders Beverly A., Bartlett Rodney J.: Predictive coupled-cluster isomer orderings for some SinCm (m, n ≤ 12) clusters: A pragmatic comparison between DFT and complete basis limit coupled-cluster benchmarks. The Journal of Chemical Physics 2016, 145. <https://doi.org/10.1063/1.4955196>
• Gonthier Jérôme F., Sherrill C. David: Density-fitted open-shell symmetry-adapted perturbation theory and application to π-stacking in benzene dimer cation and ionized DNA base pair steps. The Journal of Chemical Physics 2016, 145. <https://doi.org/10.1063/1.4963385>
• Řezáč Jan, Dubecký Matúš, Jurečka Petr, Hobza Pavel: Extensions and applications of the A24 data set of accurate interaction energies. Phys. Chem. Chem. Phys. 2015, 17, 19268. <https://doi.org/10.1039/C5CP03151F>
• Matthews Devin A., Stanton John F.: Non-orthogonal spin-adaptation of coupled cluster methods: A new implementation of methods including quadruple excitations. The Journal of Chemical Physics 2015, 142. <https://doi.org/10.1063/1.4907278>
• Gidofalvi Gergely, Brozell Scott R., Shepard Ron: Wave function analysis with Shavitt graph density in the graphically contracted function method. Theor Chem Acc 2014, 133. <https://doi.org/10.1007/s00214-014-1512-7>
• Copan Andreas V., Sokolov Alexander Yu., Schaefer Henry F.: Benchmark Study of Density Cumulant Functional Theory: Thermochemistry and Kinetics. J. Chem. Theory Comput. 2014, 10, 2389. <https://doi.org/10.1021/ct5002895>
• Gidofalvi Gergely, Mazziotti David A.: Molecule-Optimized Basis Sets and Hamiltonians for Accelerated Electronic Structure Calculations of Atoms and Molecules. J. Phys. Chem. A 2014, 118, 495. <https://doi.org/10.1021/jp410191y>
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• Kennedy Matthew R., McDonald Ashley Ringer, DePrince A. Eugene, Marshall Michael S., Podeszwa Rafal, Sherrill C. David: Communication: Resolving the three-body contribution to the lattice energy of crystalline benzene: Benchmark results from coupled-cluster theory. The Journal of Chemical Physics 2014, 140. <https://doi.org/10.1063/1.4869686>
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• Sedlak Robert, Riley Kevin E., Řezáč Jan, Pitoňák Michal, Hobza Pavel: MP2.5 and MP2.X: Approaching CCSD(T) Quality Description of Noncovalent Interaction at the Cost of a Single CCSD Iteration. ChemPhysChem 2013, 14, 698. <https://doi.org/10.1002/cphc.201200850>
• Valiev Rashid R., Ermolina Elena G., Kuznetsova Rimma T., Cherepanov Victor N., Sundholm Dage: Computational and experimental studies of the electronic excitation spectra of EDTA and DTPA substituted tetraphenylporphyrins and their Lu complexes. J Mol Model 2013, 19, 4631. <https://doi.org/10.1007/s00894-012-1400-9>
• DePrince A. Eugene, Sherrill C. David: Accurate Noncovalent Interaction Energies Using Truncated Basis Sets Based on Frozen Natural Orbitals. J. Chem. Theory Comput. 2013, 9, 293. <https://doi.org/10.1021/ct300780u>
• DePrince A. Eugene, Sherrill C. David: Accuracy and Efficiency of Coupled-Cluster Theory Using Density Fitting/Cholesky Decomposition, Frozen Natural Orbitals, and a t1-Transformed Hamiltonian. J. Chem. Theory Comput. 2013, 9, 2687. <https://doi.org/10.1021/ct400250u>
• Kou Zhuangfei, Shen Jun, Xu Enhua, Li Shuhua: Hybrid Coupled Cluster Methods Based on the Split Virtual Orbitals: Barrier Heights of Reactions and Spectroscopic Constants of Open-Shell Diatomic Molecules. J. Phys. Chem. A 2013, 117, 626. <https://doi.org/10.1021/jp309218q>
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• Landau Arie: Similarity transformed coupled cluster response (ST-CCR) theory - A time-dependent similarity transformed equation-of-motion coupled cluster (STEOM-CC) approach. The Journal of Chemical Physics 2013, 139. <https://doi.org/10.1063/1.4811799>
• Parrish Robert M., Hohenstein Edward G., Sherrill C. David: Tractability gains in symmetry-adapted perturbation theory including coupled double excitations: CCD+ST(CCD) dispersion with natural orbital truncations. The Journal of Chemical Physics 2013, 139. <https://doi.org/10.1063/1.4826520>
• Kraus Michal, Pitoňák Michal, Hobza Pavel, Urban Miroslav, Neogrády Pavel: Highly correlated calculations using optimized virtual orbital space with controlled accuracy. Application to counterpoise corrected interaction energy calculations. Int J of Quantum Chemistry 2012, 112, 948. <https://doi.org/10.1002/qua.23014>
• Hohenstein Edward G., Sherrill C. David: Wavefunction methods for noncovalent interactions. WIREs Comput Mol Sci 2012, 2, 304. <https://doi.org/10.1002/wcms.84>
• Helgaker Trygve, Coriani Sonia, Jørgensen Poul, Kristensen Kasper, Olsen Jeppe, Ruud Kenneth: Recent Advances in Wave Function-Based Methods of Molecular-Property Calculations. Chem. Rev. 2012, 112, 543. <https://doi.org/10.1021/cr2002239>
• Lu Zhen, Matsika Spiridoula: High-Multiplicity Natural Orbitals in Multireference Configuration Interaction for Excited States. J. Chem. Theory Comput. 2012, 8, 509. <https://doi.org/10.1021/ct200832u>
• Krause Christine, Werner Hans-Joachim: Comparison of explicitly correlated local coupled-cluster methods with various choices of virtual orbitals. PCCP 2012, 14, 7591. <https://doi.org/10.1039/c2cp40231a>
• Shen Jun, Kou Zhuangfei, Xu Enhua, Li Shuhua: The coupled cluster singles, doubles, and a hybrid treatment of connected triples based on the split virtual orbitals. The Journal of Chemical Physics 2012, 136. <https://doi.org/10.1063/1.3678008>
• Yang Jun, Chan Garnet Kin-Lic, Manby Frederick R., Schütz Martin, Werner Hans-Joachim: The orbital-specific-virtual local coupled cluster singles and doubles method. The Journal of Chemical Physics 2012, 136. <https://doi.org/10.1063/1.3696963>
• Hirata So, Keçeli Murat, Ohnishi Yu-ya, Sode Olaseni, Yagi Kiyoshi: Extensivity of Energy and Electronic and Vibrational Structure Methods for Crystals. Annu. Rev. Phys. Chem. 2012, 63, 131. <https://doi.org/10.1146/annurev-physchem-032511-143718>
• Cacheiro Javier López, Pedersen Thomas Bondo, Fernández Berta, De Merás Alfredo Sánchez, Koch Henrik: The CCSD(T) model with Cholesky decomposition of orbital energy denominators. Int J of Quantum Chemistry 2011, 111, 349. <https://doi.org/10.1002/qua.22582>
• Grüneis Andreas, Booth George H., Marsman Martijn, Spencer James, Alavi Ali, Kresse Georg: Natural Orbitals for Wave Function Based Correlated Calculations Using a Plane Wave Basis Set. J. Chem. Theory Comput. 2011, 7, 2780. <https://doi.org/10.1021/ct200263g>
• Dedíková Pavlína, Neogrády Pavel, Urban Miroslav: Electron Affinities of Small Uracil−Water Complexes: A Comparison of Benchmark CCSD(T) Calculations with DFT. J. Phys. Chem. A 2011, 115, 2350. <https://doi.org/10.1021/jp111104j>
• Yang Jun, Kurashige Yuki, Manby Frederick R., Chan Garnet K. L.: Tensor factorizations of local second-order Møller–Plesset theory. The Journal of Chemical Physics 2011, 134. <https://doi.org/10.1063/1.3528935>
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• Pitoňák Michal, Aquilante Francesco, Hobza Pavel, Neogrády Pavel, Noga Jozef, Urban Miroslav: Parallelized implementation of the CCSD(T) method in MOLCAS using optimized virtual orbitals space and Cholesky decomposed two-electron integrals. Collect. Czech. Chem. Commun. 2011, 76, 713. <https://doi.org/10.1135/cccc2011048>
• Aquilante Francesco, De Vico Luca, Ferré Nicolas, Ghigo Giovanni, Malmqvist Per‐åke, Neogrády Pavel, Pedersen Thomas Bondo, Pitoňák Michal, Reiher Markus, Roos Björn O., Serrano‐Andrés Luis, Urban Miroslav, Veryazov Valera, Lindh Roland: MOLCAS 7: The Next Generation. J Comput Chem 2010, 31, 224. <https://doi.org/10.1002/jcc.21318>
• Riley Kevin E., Pitoňák Michal, Jurečka Petr, Hobza Pavel: Stabilization and Structure Calculations for Noncovalent Interactions in Extended Molecular Systems Based on Wave Function and Density Functional Theories. Chem. Rev. 2010, 110, 5023. <https://doi.org/10.1021/cr1000173>
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• Šulka Martin, Pitoňák Michal, Neogrády Pavel, Urban Miroslav: Electron affinity of the O2 molecule: CCSD(T) calculations using the optimized virtual orbitals space approach. Int J of Quantum Chemistry 2008, 108, 2159. <https://doi.org/10.1002/qua.21743>
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• Dedíková Pavlína, Pitoňák Michal, Neogrády Pavel, Černušák Ivan, Urban Miroslav: Toward More Efficient CCSD(T) Calculations of Intermolecular Interactions in Model Hydrogen-Bonded and Stacked Dimers. J. Phys. Chem. A 2008, 112, 7115. <https://doi.org/10.1021/jp8033903>
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