Quadratic configuration interaction versus coupled-cluster theory: Importance of orbital relaxation phenomena in CuH and CuF

Jan Hrušák; Seiichiro Ten-no; Suehiro Iwata

doi:10.1063/1.473680

Quadratic configuration interaction versus coupled-cluster theory: Importance of orbital relaxation phenomena in CuH and CuF

The Journal of Chemical Physics ◽

10.1063/1.473680 ◽

1997 ◽

Vol 106 (17) ◽

pp. 7185-7192 ◽

Cited By ~ 38

Author(s):

Jan Hrušák ◽

Seiichiro Ten-no ◽

Suehiro Iwata

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Relaxation Phenomena ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Orbital Relaxation ◽

Interaction Versus

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Triplet excitation energies in full configuration interaction and coupled-cluster theory

The Journal of Chemical Physics ◽

10.1063/1.1386415 ◽

2001 ◽

Vol 115 (7) ◽

pp. 3015-3020 ◽

Cited By ~ 60

Author(s):

Helena Larsen ◽

Kasper Hald ◽

Jeppe Olsen ◽

Poul Jørgensen

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Excitation Energies ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Triplet Excitation ◽

Full Configuration Interaction

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TOWARDS STATE-SPECIFIC FORMULATION OF MULTIREFERENCE COUPLED-CLUSTER THEORY: COUPLED ELECTRON PAIR APPROXIMATIONS (CEPA) LEADING TO MULTIREFERENCE CONFIGURATION INTERACTION (MR-CI) TYPE EQUATIONS

Recent Advances in Coupled-Cluster Methods - Recent Advances in Computational Chemistry ◽

10.1142/9789812819529_0003 ◽

1997 ◽

pp. 81-123 ◽

Cited By ~ 14

Author(s):

PÉTER G. SZALAY

Keyword(s):

Configuration Interaction ◽

Electron Pair ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Specific Formulation

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Orbital-optimized coupled-cluster theory does not reproduce the full configuration-interaction limit

The Journal of Chemical Physics ◽

10.1063/1.1850918 ◽

2005 ◽

Vol 122 (8) ◽

pp. 084116 ◽

Cited By ~ 42

Author(s):

Andreas Köhn ◽

Jeppe Olsen

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Full Configuration Interaction

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Analytic calculation of the diagonal Born-Oppenheimer correction within configuration-interaction and coupled-cluster theory

The Journal of Chemical Physics ◽

10.1063/1.2356465 ◽

2006 ◽

Vol 125 (14) ◽

pp. 144111 ◽

Cited By ~ 141

Author(s):

Jürgen Gauss ◽

Attila Tajti ◽

Mihály Kállay ◽

John F. Stanton ◽

Péter G. Szalay

Keyword(s):

Configuration Interaction ◽

Analytic Calculation ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory

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The origin of differences between coupled cluster theory and quadratic configuration interaction for excited states

Chemical Physics Letters ◽

10.1016/0009-2614(93)e1398-z ◽

1994 ◽

Vol 218 (1-2) ◽

pp. 139-146 ◽

Cited By ~ 33

Author(s):

Rudolph J. Rico ◽

Timothy J. Lee ◽

Martin Head-Gordon

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory

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Excitation energies of H2O, N2 and C2 in full configuration interaction and coupled cluster theory

Chemical Physics Letters ◽

10.1016/0009-2614(96)00394-6 ◽

1996 ◽

Vol 256 (1-2) ◽

pp. 185-194 ◽

Cited By ~ 199

Author(s):

Ove Christiansen ◽

Henrik Koch ◽

Poul Jørgensen ◽

Jeppe Olsen

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Excitation Energies ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Full Configuration Interaction

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Post-Hartree-Fock methods: configuration interaction, many-body perturbation theory, coupled-cluster theory

Mathematical Physics in Theoretical Chemistry ◽

10.1016/b978-0-12-813651-5.00003-6 ◽

2019 ◽

pp. 63-117 ◽

Cited By ~ 4

Author(s):

Jacob Townsend ◽

Justin K. Kirkland ◽

Konstantinos D. Vogiatzis

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Coupled Cluster ◽

Many Body ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Hartree Fock ◽

Many Body Perturbation Theory

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General-order single- and multi-reference configuration interaction and coupled-cluster theory: Symmetric dissociation of water

Chemical Physics Letters ◽

10.1016/j.cplett.2005.01.101 ◽

2005 ◽

Vol 404 (4-6) ◽

pp. 284-288 ◽

Cited By ~ 19

Author(s):

Micah L. Abrams ◽

C. David Sherrill

Keyword(s):

Configuration Interaction ◽

Reference Configuration ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

General Order

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Inclusion of orbital relaxation and correlation through the unitary group adapted open shell coupled cluster theory using non-relativistic and scalar relativistic Hamiltonians to study the core ionization potential of molecules containing light to medium-heavy elements

The Journal of Chemical Physics ◽

10.1063/1.5018086 ◽

2018 ◽

Vol 148 (5) ◽

pp. 054107 ◽

Cited By ~ 4

Author(s):

Sangita Sen ◽

Avijit Shee ◽

Debashis Mukherjee

Keyword(s):

Ionization Potential ◽

Unitary Group ◽

Open Shell ◽

Heavy Elements ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

The Core ◽

Orbital Relaxation

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From configuration interaction to coupled cluster theory: The quadratic configuration interaction approach

Wiley Interdisciplinary Reviews Computational Molecular Science ◽

10.1002/wcms.1131 ◽

2013 ◽

Vol 3 (5) ◽

pp. 482-503 ◽

Cited By ~ 13

Author(s):

Dieter Cremer

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Interaction Approach

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