The barrier height of the F+H2 reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations

Hans-Joachim Werner; Mihály Kállay; Jürgen Gauss

doi:10.1063/1.2822905

The barrier height of the F+H2 reaction revisited: Coupled-cluster and multireference configuration-interaction benchmark calculations

The Journal of Chemical Physics ◽

10.1063/1.2822905 ◽

2008 ◽

Vol 128 (3) ◽

pp. 034305 ◽

Cited By ~ 101

Author(s):

Hans-Joachim Werner ◽

Mihály Kállay ◽

Jürgen Gauss

Keyword(s):

Barrier Height ◽

Configuration Interaction ◽

Coupled Cluster

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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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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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Self‐consistent intermediate Hamiltonians: A coupled cluster type formulation of the singles and doubles configuration interaction matrix dressing

The Journal of Chemical Physics ◽

10.1063/1.469680 ◽

1995 ◽

Vol 103 (7) ◽

pp. 2576-2588 ◽

Cited By ~ 42

Author(s):

I. Nebot‐Gil ◽

J. Sánchez‐Marín ◽

J. P. Malrieu ◽

J. L. Heully ◽

D. Maynau

Keyword(s):

Configuration Interaction ◽

Interaction Matrix ◽

Coupled Cluster ◽

Self Consistent ◽

Cluster Type ◽

Intermediate Hamiltonians

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Correlations in Nuclei: Configuration Interaction, Coupled-Cluster and Beyond

10.1063/1.2870367 ◽

2008 ◽

Author(s):

Mihai Horoi ◽

Livius Trache ◽

Sabin Stoica

Keyword(s):

Configuration Interaction ◽

Coupled Cluster

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The group 12 metal chalcogenides: an accurate multireference configuration interaction and coupled cluster study

Molecular Physics ◽

10.1080/00268970701241664 ◽

2007 ◽

Vol 105 (9) ◽

pp. 1139-1155 ◽

Cited By ~ 39

Author(s):

K. A. Peterson ◽

B. C. Shepler ◽

J. M. Singleton

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Metal Chalcogenides ◽

Group 12

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The unimolecular triple dissociation of glyoxal: transition-state structures optimized by configuration interaction and coupled cluster methods

Journal of the American Chemical Society ◽

10.1021/ja00202a016 ◽

1989 ◽

Vol 111 (20) ◽

pp. 7761-7765 ◽

Cited By ~ 41

Author(s):

Gustavo E. Scuseria ◽

Henry F. Schaefer

Keyword(s):

Transition State ◽

Configuration Interaction ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

Transition State Structures

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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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Multireference coupled cluster and multireference configuration interaction studies of the potential surfaces for deprotonation of NH+4

The Journal of Chemical Physics ◽

10.1063/1.456305 ◽

1989 ◽

Vol 90 (11) ◽

pp. 6395-6400 ◽

Cited By ~ 20

Author(s):

Uzi Kaldor ◽

Szczepan Roszak ◽

P. C. Hariharan ◽

Joyce J. Kaufman

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Potential Surfaces ◽

Interaction Studies

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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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ChemInform Abstract: The Unimolecular Triple Dissociation of Glyoxal: Transition-State Structures Optimized by Configuration Interaction and Coupled Cluster Methods

ChemInform ◽

10.1002/chin.199003073 ◽

1990 ◽

Vol 21 (3) ◽

Author(s):

G. E. SCUSERIA ◽

H. F. III SCHAEFER

Keyword(s):

Transition State ◽

Configuration Interaction ◽

Coupled Cluster ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

Transition State Structures

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