Ability of a coupled electron pair approximation to treat single bond breakings

Keywords

Quadratic equation, Slater determinant, Character (mathematics), Electron, Convergence (economics)

References

• Restoring the size consistency of multireference configuration interactions through class dressings: applications to ground and excited states.Ignasi Puigdellívol Aguadé — 2008
• Gaussian Basis Sets for Molecular CalculationsE. Radzio‐Andzelm, S. Huzinaga, J. Andzelm — 2012
• Improved version of a local contracted configuration interaction of singles and doubles with partial inclusion of triples and quadruples.Hongjiang Zhang, Jean‐Paul Malrieu, Peter Reinhardt — 2010
• An exponential multireference wave-function Ansatz.Michael Hanrath — 2005
• Size-consistent self-consistent truncated or selected configuration interactionJean‐Pierre Daudey, Jean‐Louis Heully, Jean‐Paul Malrieu — 1993
• High-order excitations in state-universal and state-specific multireference coupled cluster theories: model systems.Francesco A. Evangelista, Wesley D. Allen, Henry F. Schaefer — 2006
• A comparison of the renormalized and active-space coupled-cluster methods: Potential energy curves of BH and F2Karol Kowalski, Piotr Piecuch — 2001
• Approximate account of connected quadruply excited clusters in single-reference coupled-cluster theory via cluster analysis of the projected unrestricted Hartree-Fock wave function.Piotr Piecuch, Robert Tobol a, Josef Paldus — 1996
• The method of moments of coupled-cluster equations and the renormalized CCSD[T], CCSD(T), CCSD(TQ), and CCSDT(Q) approachesKarol Kowalski, Piotr Piecuch — 2000
• The averaged coupled-pair functional (ACPF): A size-extensive modification of MR CI(SD)Robert J. Gdanitz, Reinhart Ahlrichs — 1988
• Comparison of CEPA and CP-MET methodsSteffen Koch, Werner Kutzelnigg — 1980
• Symmetry-adapted coupled-pair approach to the many-electron correlation problem. III. Approximate coupled-pair approaches for the Be atomBarry G. Adams, K. Jankowski, Josef Paldus — 1981
• Multireference self‐consistent size‐consistent singles and doubles configuration interaction for ground and excited statesJean‐Paul Malrieu, Jean‐Pierre Daudey, Rosa Caballol — 1994
• PNO–CI Studies of electron correlation effects. I. Configuration expansion by means of nonorthogonal orbitals, and application to the ground state and ionized states of methaneWilfried Meyer — 1973
• Approximately extensive modifications of the multireference configuration interaction method: A theoretical and practical analysisPéter G. Szalay, Rodney J. Bartlett — 1995
• Breaking bonds with the left eigenstate completely renormalized coupled-cluster method.Yingbin Ge, Mark S. Gordon, Piotr Piecuch — 2007
• On the generalized multi-reference Brillouin-Wigner coupled cluster theoryIvan Hubač, Stephen Wilson — 2001
• Full configuration interaction potential energy curves for breaking bonds to hydrogen: An assessment of single-reference correlation methodsAntara Dutta, C. David Sherrill — 2003
• A state-selective multireference coupled-cluster theory employing the single-reference formalismPiotr Piecuch, Nevin Oliphant, Ludwik Adamowicz — 1993
• New approach to the state-specific multireference coupled-cluster formalismLudwik Adamowicz, Jean‐Paul Malrieu, Vladimir V. Ivanov — 2000

Cited by

• Restricted Hartree Fock using complex-valued orbitals: a long-known but neglected tool in electronic structure theory.David W. Small, Eric J. Sundstrom, Martin Head‐Gordon — 2015
• The coupled cluster approach with a hybrid treatment of connected triple excitations: Spectroscopic constants in open-shell diatomic molecules, and bond-breaking or twisting potential energy surfacesZhuangfei Kou, Jun Shen, Enhua Xu — 2012
• Connection of an elementary class of parametric two-electron reduced-density-matrix methods to the coupled electron-pair approximationsA. Eugene DePrince, David A. Mazziotti — 2012
• A fusion of the closed-shell coupled cluster singles and doubles method and valence-bond theory for bond breaking.David W. Small, Martin Head‐Gordon — 2012
• Benchmark Study of Density Cumulant Functional Theory: Thermochemistry and Kinetics.Andreas V. Copan, Alexander Yu. Sokolov, Henry F. Schaefer — 2014
• Open-shell coupled-cluster valence-bond theory augmented with an independent amplitude approximation for three-pair correlations: Application to a model oxygen-evolving complex and single molecular magnet.Joonho Lee, David W. Small, Martin Head-Gordon — 2018
• Time-dependent optimized coupled-cluster method for multielectron dynamics. II. A coupled electron-pair approximation.Himadri Pathak, Takeshi Sato, Kenichi L. Ishikawa — 2020
• Time-dependent optimized coupled-cluster method for multielectron dynamics. III. A second-order many-body perturbation approximation.Himadri Pathak, Takeshi Sato, Kenichi L. Ishikawa — 2020
• Coupled Electron Pair-Type Approximations for Tensor Product State Wave Functions.Vibin Abraham, Nicholas J. Mayhall — 2022
• New Local Explorations of the Unitary Coupled Cluster Energy Landscape.Harper R. Grimsley, Nicholas J. Mayhall — 2022

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