Comparison of single and double excitation coupled cluster and configuration interaction theories: determination of structure and equilibrium propertie

Timothy J. Lee; Gustavo E. Scuseria; Julia E. Rice; Andrew C. Scheiner; Henry F. Schaefer

doi:10.1016/0009-2614(87)80165-3

Comparison of single and double excitation coupled cluster and configuration interaction theories: determination of structure and equilibrium propertie

Chemical Physics Letters ◽

10.1016/0009-2614(87)80165-3 ◽

1987 ◽

Vol 139 (2) ◽

pp. 134-139 ◽

Cited By ~ 16

Author(s):

Timothy J. Lee ◽

Gustavo E. Scuseria ◽

Julia E. Rice ◽

Andrew C. Scheiner ◽

Henry F. Schaefer

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Double Excitation

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Determination of the relative stability of fluorocytosine tautomers with single and double excitation coupled-cluster (CCSD) method

Chemical Physics Letters ◽

10.1016/0009-2614(88)85202-3 ◽

1988 ◽

Vol 153 (2-3) ◽

pp. 147-152 ◽

Cited By ~ 10

Author(s):

Ludwik Adamowicz

Keyword(s):

Relative Stability ◽

Coupled Cluster ◽

Double Excitation ◽

Ccsd Method

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Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD,CISDT, andCISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of ammonia

International Journal of Quantum Chemistry ◽

10.1002/qua.560320748 ◽

1987 ◽

Vol 32 (S21) ◽

pp. 495-501 ◽

Cited By ~ 24

Author(s):

Gustavo E. Scuseria ◽

Andrew C. Scheiner ◽

Julia E. Rice ◽

Timothy J. Lee ◽

Henry F. Schaefer

Keyword(s):

Wave Function ◽

Dipole Moment ◽

Configuration Interaction ◽

Vibrational Frequencies ◽

Coupled Cluster ◽

Inversion Barrier ◽

Double Excitation ◽

Analytic Evaluation ◽

Infrared Intensities ◽

And Inversion

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Determination of the size-consistency error in the single and double excitation configuration interaction model

International Journal of Quantum Chemistry ◽

10.1002/qua.560140848 ◽

2009 ◽

Vol 14 (S12) ◽

pp. 543-544

Author(s):

Rodney J. Bartlett ◽

Isaiah Shavitt

Keyword(s):

Configuration Interaction ◽

Interaction Model ◽

Size Consistency ◽

Double Excitation ◽

Consistency Error

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Comment on: “Determination of the relative stability of fluorocytosine tautomers with a single and double excitation coupled-cluster (CCSD) method”

Chemical Physics Letters ◽

10.1016/s0009-2614(89)87245-8 ◽

1989 ◽

Vol 156 (6) ◽

pp. 628 ◽

Cited By ~ 4

Author(s):

Ludwik Adamowicz

Keyword(s):

Relative Stability ◽

Coupled Cluster ◽

Double Excitation ◽

Ccsd Method

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Determination of the size-consistency error in the single and double excitation configuration interaction model

International Journal of Quantum Chemistry ◽

10.1002/qua.560120821 ◽

2009 ◽

Vol 12 (S11) ◽

pp. 165-173 ◽

Cited By ~ 3

Author(s):

Rodney J. Bartlett ◽

Isaiah Shavitt

Keyword(s):

Configuration Interaction ◽

Interaction Model ◽

Size Consistency ◽

Double Excitation ◽

Consistency Error

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The closed‐shell coupled cluster single and double excitation (CCSD) model for the description of electron correlation. A comparison with configuration interaction (CISD) results

The Journal of Chemical Physics ◽

10.1063/1.452039 ◽

1987 ◽

Vol 86 (5) ◽

pp. 2881-2890 ◽

Cited By ~ 241

Author(s):

Gustavo E. Scuseria ◽

Andrew C. Scheiner ◽

Timothy J. Lee ◽

Julia E. Rice ◽

Henry F. Schaefer

Keyword(s):

Configuration Interaction ◽

Electron Correlation ◽

Closed Shell ◽

Coupled Cluster ◽

Double Excitation

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Spin-orbit-resolved static polarizabilities of group-13 atoms: Four-component relativistic configuration interaction and coupled cluster calculations

Physical Review A ◽

10.1103/physreva.72.052506 ◽

2005 ◽

Vol 72 (5) ◽

Cited By ~ 27

Author(s):

Timo Fleig

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Spin Orbit ◽

Group 13 ◽

Cluster Calculations ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction ◽

Coupled Cluster Calculations

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Electronic Excitations in Pyrrole: A Test Case for Determination of Chromophores in the Chromogenic Effects of Neurotoxic Hydrocarbons by Time-Dependent Density Functional Theory and Single-Excitation Configuration Interaction Methods

Journal of Molecular Spectroscopy ◽

10.1006/jmsp.2002.8622 ◽

2002 ◽

Vol 216 (1) ◽

pp. 81-89 ◽

Cited By ~ 9

Author(s):

Chang-Guo Zhan ◽

David A. Dixon

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Time Dependent ◽

Test Case ◽

Electronic Excitations ◽

Functional Theory ◽

Dependent Density

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Spin–orbit coupling and electron correlation in relativistic configuration interaction and coupled-cluster methods

Chemical Physics ◽

10.1016/j.chemphys.2011.05.002 ◽

2012 ◽

Vol 395 ◽

pp. 115-121 ◽

Cited By ~ 24

Author(s):

Inkoo Kim ◽

Young Choon Park ◽

Hyungjun Kim ◽

Yoon Sup Lee

Keyword(s):

Configuration Interaction ◽

Electron Correlation ◽

Orbit Coupling ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Spin Orbit ◽

Coupled Cluster Methods ◽

Relativistic Configuration ◽

Relativistic Configuration Interaction ◽

Cluster Methods

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“Dressing” lines and vertices in calculations of matrix elements with the coupled-cluster method and determination of Cs atomic properties

Physical Review A ◽

10.1103/physreva.71.032509 ◽

2005 ◽

Vol 71 (3) ◽

Cited By ~ 16

Author(s):

Andrei Derevianko ◽

Sergey G. Porsev

Keyword(s):

Cluster Method ◽

Coupled Cluster ◽

Matrix Elements ◽

Coupled Cluster Method ◽

Atomic Properties

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