Crossref Cited-by Linking logo

Collect. Czech. Chem. Commun. 1988, 53, 1919-1942
https://doi.org/10.1135/cccc19881919

Coupled-pair theories and Davidson-type corrections for quasidegenerate states: The H4 model revisited

Josef Paldusa,b,c,d, Paul E. S. Wormera,c and Marc Benardd

a Department of Applied Mathematics, University of Waterloo, Waterloo, Ontario, Canada N2L 3G1
b Institute for Advanced Study Berlin, D-1000 Berlin 33, F.R.G.
c Institute for Theoretical Chemistry, University of Nijmegen, Toernooiveld, 6525 ED Nijmegen, The Netherlands
d Laboratoire de Chimie Quantique, E.R. 139 du C.N.R.S., Institut Le Bel, F-67000 Strasbourg, France

Crossref Cited-by Linking

  • Garza Alejandro J., Bulik Ireneusz W., Henderson Thomas M., Scuseria Gustavo E.: Range separated hybrids of pair coupled cluster doubles and density functionals. Phys. Chem. Chem. Phys. 2015, 17, 22412. <https://doi.org/10.1039/C5CP02773J>
  • Toboła Robert: Approximate account of connected triply and quadruply excited clusters in single reference coupled cluster theory via cluster analysis of projected unrestricted coupled cluster with single and double wave function. Chemical Physics Letters 2014, 614, 82. <https://doi.org/10.1016/j.cplett.2014.09.012>
  • Mahapatra Uttam Sinha, Chattopadhyay Sudip: Diagnosis of the performance of the state‐specific multireference coupled‐cluster method with different truncation schemes. J Comput Chem 2012, 33, 1285. <https://doi.org/10.1002/jcc.22960>
  • Mahapatra Uttam Sinha, Chattopadhyay Sudip: Evaluation of the performance of single root multireference coupled cluster method for ground and excited states, and its application to geometry optimization. The Journal of Chemical Physics 2011, 134. <https://doi.org/10.1063/1.3523573>
  • Mahapatra Uttam Sinha, Chattopadhyay Sudip: Potential energy surface studies via a single root multireference coupled cluster theory. The Journal of Chemical Physics 2010, 133. <https://doi.org/10.1063/1.3467899>
  • Li Xiangzhu, Paldus Josef: Binding in transition metal complexes: Reduced multireference coupled-cluster study of the MCH2+ (M=Sc to Cu) compounds. The Journal of Chemical Physics 2007, 126. <https://doi.org/10.1063/1.2741265>
  • Paldus Josef, Li Xiangzhu: Correction for Triples in Reduced Multireference Coupled-Cluster Approaches. Collect. Czech. Chem. Commun. 2007, 72, 100. <https://doi.org/10.1135/cccc20070100>
  • Jiang Wanyi, Khait Yuriy G., Hoffmann Mark R., Das Sanghamitra, Bera Nabakumar, Ghosh Subhasree, Mukherjee Debashis, Lodriguito Maricris D., Kowalski Karol, W��och Marta, Piecuch Piotr: Third-order generalized Van Vleck perturbation theory study of the ground and lowest excited states of C2. Journal of Molecular Structure: THEOCHEM 2006, 771, 73. <https://doi.org/10.1016/j.theochem.2006.03.017>
  • Hubač I., Mach P., Wilson S.: Multireference Brillouin–Wigner coupled cluster (MR‐BWCC) theory applied to the H8 model: Comparison with CCSD(T) theory. Int J of Quantum Chemistry 2005, 104, 387. <https://doi.org/10.1002/qua.20632>
  • Pahari Dola, Chattopadhyay Sudip, Deb Avik, Mukherjee Debashis: An orbital-invariant coupled electron-pair like approximant to a state-specific multi-reference coupled cluster formalism. Chemical Physics Letters 2004, 386, 307. <https://doi.org/10.1016/j.cplett.2004.01.063>
  • Chattopadhyay Sudip, Mahapatra Uttam Sinha: Molecular Applications of a State-Specific Multireference Coupled Electron-Pair Approximation (SS-MRCEPA)-like Method. J. Phys. Chem. A 2004, 108, 11664. <https://doi.org/10.1021/jp048638a>
  • Chattopadhyay Sudip, Pahari Dola, Mukherjee Debashis, Mahapatra Uttam Sinha: A state-specific approach to multireference coupled electron-pair approximation like methods: Development and applications. The Journal of Chemical Physics 2004, 120, 5968. <https://doi.org/10.1063/1.1650328>
  • Huba[cbreve] I., Mach P., Papp P., wilson S.: Multireference second-order Brillouin–Wigner perturbation theory§. Mole Phys 2004, 102, 701. <https://doi.org/10.1080/00268970410001698955>
  • Paldus Josef, Li Xiangzhu: Analysis of the multireference state-universal coupled-cluster Ansatz. The Journal of Chemical Physics 2003, 118, 6769. <https://doi.org/10.1063/1.1560133>
  • Li Xiangzhu, Paldus Josef: N -reference, M-state coupled-cluster method: Merging the state-universal and reduced multireference coupled-cluster theories. The Journal of Chemical Physics 2003, 119, 5334. <https://doi.org/10.1063/1.1599302>
  • HUBA[Cbreve] I., MACH P., WILSON S.: A posteriori Brillouin—Wigner correction of limited multireference configuration interaction: analysis for an (H2)4 cluster model. Mole Phys 2003, 101, 3493. <https://doi.org/10.1080/00268970310001640201>
  • Wright James S., Stuber J.L., Paldus J., Patkowski Konrad, Korona Tatiana, Moszynski Robert, Jeziorski Bogumil, Szalewicz Krzysztof: Predicting the antioxidant activity of curcumin and curcuminoids. Journal of Molecular Structure: THEOCHEM 2002, 591, 207. <https://doi.org/10.1016/S0166-1280(02)00243-9>
  • Kállay Mihály, Szalay Péter G., Surján Péter R.: A general state-selective multireference coupled-cluster algorithm. The Journal of Chemical Physics 2002, 117, 980. <https://doi.org/10.1063/1.1483856>
  • Piecuch Piotr, Kowalski Karol: The State-Universal Multi-Reference Coupled-Cluster Theory: An Overview of Some Recent Advances. IJMS 2002, 3, 676. <https://doi.org/10.3390/i3060676>
  • Kowalski Karol, Piecuch Piotr: The state-universal multi-reference coupled-cluster theory with perturbative description of core–virtual excitations. Chemical Physics Letters 2001, 334, 89. <https://doi.org/10.1016/S0009-2614(00)01449-4>
  • Surján P.R., Kállay M.: On the convergence of the coupled-cluster sequence: the H8 model. Journal of Molecular Structure: THEOCHEM 2001, 547, 145. <https://doi.org/10.1016/S0166-1280(01)00466-3>
  • Li Xiangzhu, Paldus Josef: Energy versus amplitude corrected coupled-cluster approaches. I. The Journal of Chemical Physics 2001, 115, 5759. <https://doi.org/10.1063/1.1398088>
  • Planelles Josep, Peris Guillermo, Paldus Josef: Reciprocal adjustment of approximate coupled cluster and configuration interaction approaches. Int J Quantum Chem 2000, 77, 693. <https://doi.org/10.1002/(SICI)1097-461X(2000)77:4<693::AID-QUA1>3.0.CO;2-P>
  • Planelles Josep, Peris Guillermo, Paldus Josef: Reciprocal adjustment of approximate coupled cluster and configuration interaction approaches. Int. J. Quant. Chem. 2000, 77, 693. <https://doi.org/10.1002/(SICI)1097-461X(2000)77:4<693::AID-QUA1>3.0.CO;2-P>
  • Meißner Holger, Paldus Josef: Direct iterative solution of the generalized Bloch equation. III. Application to H2-cluster models. The Journal of Chemical Physics 2000, 113, 2612. <https://doi.org/10.1063/1.1305322>
  • Chattopadhyay Sudip, Mahapatra Uttam Sinha, Mukherjee Debashis: Development of a linear response theory based on a state-specific multireference coupled cluster formalism. The Journal of Chemical Physics 2000, 112, 7939. <https://doi.org/10.1063/1.481395>
  • Kowalski Karol, Piecuch Piotr: The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approaches. The Journal of Chemical Physics 2000, 113, 18. <https://doi.org/10.1063/1.481769>
  • Jankowski K., Grabowski I., Kowalski K., Sadlej A.J.: A perturbative approach to the almost-linear coupled-cluster formalism. Chemical Physics Letters 1999, 311, 265. <https://doi.org/10.1016/S0009-2614(99)00835-0>
  • MAHAPATRA U. S., DATTA B., MUKHERJEE D.: A state-specific multi-reference coupled cluster formalism with molecular applications. Molecular Physics 1998, 94, 157. <https://doi.org/10.1080/002689798168448>
  • Peris G., Planelles J., Paldus J.: Single-reference CCSD approach employing three- and four-body CAS SCF corrections: A preliminary study of a simple model. Int J Quantum Chem 1997, 62, 137. <https://doi.org/10.1002/(SICI)1097-461X(1997)62:2<137::AID-QUA2>3.0.CO;2-X>
  • Peris G., Planelles J., Paldus J.: Single-reference CCSD approach employing three- and four-body CAS SCF corrections: A preliminary study of a simple model. Int. J. Quant. Chem. 1997, 62, 137. <https://doi.org/10.1002/(SICI)1097-461X(1997)62:2<137::AID-QUA2>3.0.CO;2-X>
  • Li Xiangzhu, Paldus Josef: Reduced multireference CCSD method: An effective approach to quasidegenerate states. The Journal of Chemical Physics 1997, 107, 6257. <https://doi.org/10.1063/1.474289>
  • Piecuch Piotr, Kondo Anne E., Špirko Vladimír, Paldus Josef: Molecular quadrupole moment functions of HF and N2. I. Ab initio linear-response coupled-cluster results. The Journal of Chemical Physics 1996, 104, 4699. <https://doi.org/10.1063/1.471164>
  • 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>
  • Piecuch Piotr, Tobol/a Robert, Paldus Josef: Approximate account of connected quadruply excited clusters in single-reference coupled-cluster theory via cluster analysis of the projected unrestricted Hartree-Fock wave function. Phys. Rev. A 1996, 54, 1210. <https://doi.org/10.1103/PhysRevA.54.1210>
  • Mášsik Jozef, Hubačc Ivan, Mach Pavel: Applicability of quasi‐degenerate many‐body perturbation theory to quasi‐degenerate electronic states: The H4 model revisited. Int J of Quantum Chemistry 1995, 53, 207. <https://doi.org/10.1002/qua.560530207>
  • Piecuch Piotr, Toboła Robert, Paldus Josef: Coupled‐Cluster approaches with an approximate account of triply and quadruply excited clusters: Implementation of the orthogonally spin‐adapted CCD + ST(CCD), CCSD + T(CCSD), and ACPQ + ST(ACPQ) formalisms. Int J of Quantum Chemistry 1995, 55, 133. <https://doi.org/10.1002/qua.560550208>
  • Jankowski K., Grabowski I.: Performance of valence‐universal multireference coupled‐cluster theory for quasi‐degenerate states: The H8 and DZPH4 models. Int J of Quantum Chemistry 1995, 55, 205. <https://doi.org/10.1002/qua.560550215>
  • Li Xiangzhu, Paldus Josef: Unitary group based state specific open-shell-singlet coupled-cluster method: Application to ozone and comparison with Hilbert and Fock space theories. The Journal of Chemical Physics 1995, 102, 8059. <https://doi.org/10.1063/1.469005>
  • Li Xiangzhu, Paldus Josef: Comparison of the open-shell state-universal and state-selective coupled-cluster theories: H4 and H8 models. The Journal of Chemical Physics 1995, 103, 1024. <https://doi.org/10.1063/1.469812>
  • Ghose Keya B., Piecuch Piotr, Adamowicz Ludwik: Improved computational strategy for the state-selective coupled-cluster theory with semi-internal triexcited clusters: Potential energy surface of the HF molecule. The Journal of Chemical Physics 1995, 103, 9331. <https://doi.org/10.1063/1.469993>
  • Finley James P., Chaudhuri Rajat K., Freed Karl F.: Applications of multireference perturbation theory to potential energy surfaces by optimal partitioning of H: Intruder states avoidance and convergence enhancement. The Journal of Chemical Physics 1995, 103, 4990. <https://doi.org/10.1063/1.470586>
  • Piecuch Piotr, Adamowicz Ludwik: State-selective multireference coupled-cluster theory employing the single-reference formalism: Implementation and application to the H8 model system. The Journal of Chemical Physics 1994, 100, 5792. <https://doi.org/10.1063/1.467143>
  • Piecuch Piotr, Adamowicz Ludwik: Solving the single-reference coupled-cluster equations involving highly excited clusters in quasidegenerate situations. The Journal of Chemical Physics 1994, 100, 5857. <https://doi.org/10.1063/1.467149>
  • Piecuch Piotr, Paldus Josef: Orthogonally spin-adapted state-universal coupled-cluster formalism: Implementation of the complete two-reference theory including cubic and quartic coupling terms. The Journal of Chemical Physics 1994, 101, 5875. <https://doi.org/10.1063/1.467304>
  • Jankowski K., Paldus J., Grabowski I., Kowalski K.: Applicability of valence-universal multireference coupled-cluster theories to quasidegenerate electronic states. II. Models involving three-body amplitudes. The Journal of Chemical Physics 1994, 101, 3085. <https://doi.org/10.1063/1.467621>
  • Li Xiangzhu, Paldus Josef: Automation of the implementation of spin-adapted open-shell coupled-cluster theories relying on the unitary group formalism. The Journal of Chemical Physics 1994, 101, 8812. <https://doi.org/10.1063/1.468074>
  • Piecuch Piotr, Paldus Josef: Application of Hilbert-space coupled-cluster theory to simple (H2)2model systems. II. Nonplanar models. Phys. Rev. A 1994, 49, 3479. <https://doi.org/10.1103/PhysRevA.49.3479>
  • Bendazzoli Gian Luigi, Evangelisti Stefano: Computation and analysis of the full configuration interaction wave function of some simple systems. Int. J. Quantum Chem. 1993, 48, 287. <https://doi.org/10.1002/qua.560480830>
  • Meissner Leszek, Balková Anna, Bartlett Rodney J.: Multiple solutions of the single-reference coupled-cluster method. Chemical Physics Letters 1993, 212, 177. <https://doi.org/10.1016/0009-2614(93)87127-O>
  • Piecuch Piotr, Toboła Robert, Paldus Josef: Approximate account of connected quadruply excited clusters in multi-reference Hilbert space coupled-cluster theory. Application to planar H4 models. Chemical Physics Letters 1993, 210, 243. <https://doi.org/10.1016/0009-2614(93)89129-6>
  • Balková Anna, Bartlett Rodney J.: The two-determinant coupled-cluster method for electric properties of excited electronic states: The lowest 1B1 and 3B1 states of the water molecule. The Journal of Chemical Physics 1993, 99, 7907. <https://doi.org/10.1063/1.465668>
  • Piecuch Piotr, Oliphant Nevin, Adamowicz Ludwik: A state-selective multireference coupled-cluster theory employing the single-reference formalism. The Journal of Chemical Physics 1993, 99, 1875. <https://doi.org/10.1063/1.466179>
  • Paldus J., Piecuch P., Pylypow L., Jeziorski B.: Application of Hilbert-space coupled-cluster theory to simple (H2)2model systems: Planar models. Phys. Rev. A 1993, 47, 2738. <https://doi.org/10.1103/PhysRevA.47.2738>
  • Paldus J., Piecuch P.: Electron correlation in one dimension: Coupled cluster approaches to cyclic polyene π‐electron models. Int J of Quantum Chemistry 1992, 42, 135. <https://doi.org/10.1002/qua.560420110>
  • Jankowski K., Paldus J., Grabowski I., Kowalski K.: Applicability of valence-universal multireference coupled-cluster theories to quasidegenerate electronic states. I. Models involving at most two-body amplitudes. The Journal of Chemical Physics 1992, 97, 7600. <https://doi.org/10.1063/1.463480>
  • Kucharski S. A., Balková A., Szalay P. G., Bartlett Rodney J.: Hilbert space multireference coupled-cluster methods. II. A model study on H8. The Journal of Chemical Physics 1992, 97, 4289. <https://doi.org/10.1063/1.463931>
  • Paldus Josef, Li Xiangzhu: PPP‐VB Theory of π‐Electron Systems: Electron Delocalization, Molecular Symmetry, and Resonance. Israel Journal of Chemistry 1991, 31, 351. <https://doi.org/10.1002/ijch.199100040>
  • Piecuch Piotr, Paldus Josef: On the solution of coupled-cluster equations in the fully correlated limit of cyclic polyene model. Int. J. Quantum Chem. 1991, 40, 9. <https://doi.org/10.1002/qua.560400807>
  • Jankowski Karol, Paldus Josef, Piecuch Piotr: Method of moments approach and coupled cluster theory. Theoret. Chim. Acta 1991, 80, 223. <https://doi.org/10.1007/BF01117411>
  • Kucharski S. A., Balkov� A., Bartlett Rodney J.: Performance of single-reference coupled-cluster methods for quasidegenerate problems: The H4 model. Theoret. Chim. Acta 1991, 80, 321. <https://doi.org/10.1007/BF01117416>
  • Balkov� A., Kucharski S. A., Meissner L., Bartlett Rodney J.: A Hilbert space multi-reference coupled-cluster study of the H4 model system. Theoret. Chim. Acta 1991, 80, 335. <https://doi.org/10.1007/BF01117417>
  • Balková A., Kucharski S.A., Bartlett Rodney J.: The multi-reference Hilbert space coupled-cluster study of the Li2 molecule. Application in a complete model space. Chemical Physics Letters 1991, 182, 511. <https://doi.org/10.1016/0009-2614(91)90116-Q>
  • Jankowski K., Paldus J., Wasilewski J.: Cluster relations for multireference coupled-cluster theories: A model study. The Journal of Chemical Physics 1991, 95, 3549. <https://doi.org/10.1063/1.460857>
  • Balková A., Kucharski S. A., Meissner L., Bartlett Rodney J.: The multireference coupled-cluster method in Hilbert space: An incomplete model space application to the LiH molecule. The Journal of Chemical Physics 1991, 95, 4311. <https://doi.org/10.1063/1.461754>
  • Zarrabian S., Paldus J.: Applicability of multi‐reference many‐body perturbation theory to the determination of potential energy surfaces: A model study. Int J of Quantum Chemistry 1990, 38, 761. <https://doi.org/10.1002/qua.560380602>
  • Piecuch Piotr, Paldus Josef: Coupled cluster approaches with an approximate account of triexcitations and the optimized inner projection technique. Theoret. Chim. Acta 1990, 78, 65. <https://doi.org/10.1007/BF01119191>
  • Piecuch Piotr, Zarrabian Sohrab, Paldus Josef, Čížek Jiří: Coupled-cluster approaches with an approximate account of triexcitations and the optimized-inner-projection technique. II. Coupled-cluster results for cyclic-polyene model systems. Phys. Rev. B 1990, 42, 3351. <https://doi.org/10.1103/PhysRevB.42.3351>
  • Stanton John F., Bartlett Rodney J., Magers David H., Lipscomb William N.: Highly correlated single reference studies of the O3 potential surface. Dissociation and atomization energies. Chemical Physics Letters 1989, 163, 333. <https://doi.org/10.1016/0009-2614(89)85145-0>