Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

Guntram Rauhut; Gerald Knizia; Hans-Joachim Werner

doi:10.1063/1.3070236

Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theory

The Journal of Chemical Physics ◽

10.1063/1.3070236 ◽

2009 ◽

Vol 130 (5) ◽

pp. 054105 ◽

Cited By ~ 138

Author(s):

Guntram Rauhut ◽

Gerald Knizia ◽

Hans-Joachim Werner

Keyword(s):

Vibrational Frequencies ◽

Coupled Cluster ◽

Accurate Calculation ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Explicitly Correlated

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Dispersion-Weighted Explicitly Correlated Coupled-Cluster Theory [DW-CCSD(T**)-F12]

Journal of Chemical Theory and Computation ◽

10.1021/ct200600p ◽

2011 ◽

Vol 7 (12) ◽

pp. 3978-3982 ◽

Cited By ~ 32

Author(s):

Michael S. Marshall ◽

C. David Sherrill

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Explicitly Correlated

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Explicitly Correlated Coupled-Cluster Theory

Challenges and Advances in Computational Chemistry and Physics - Recent Progress in Coupled Cluster Methods ◽

10.1007/978-90-481-2885-3_20 ◽

2010 ◽

pp. 535-572 ◽

Cited By ~ 33

Author(s):

David P. Tew ◽

Christof Hättig ◽

Rafał A. Bachorz ◽

Wim Klopper

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Explicitly Correlated

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Infinite-order functional for nonlinear parameters optimization in explicitly correlated coupled cluster theory

International Journal of Quantum Chemistry ◽

10.1002/qua.22214 ◽

2009 ◽

Vol 109 (13) ◽

pp. 2872-2884 ◽

Cited By ~ 6

Author(s):

Michal Przybytek ◽

Bogumil Jeziorski ◽

Krzysztof Szalewicz

Keyword(s):

Infinite Order ◽

Parameters Optimization ◽

Coupled Cluster ◽

Nonlinear Parameters ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Explicitly Correlated

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Complexes of type C6H7+·L (L = N2 and CO2) studied by explicitly correlated coupled cluster theory

The Journal of Chemical Physics ◽

10.1063/1.4714347 ◽

2012 ◽

Vol 136 (20) ◽

pp. 204301 ◽

Cited By ~ 2

Author(s):

Peter Botschwina ◽

Rainer Oswald

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Explicitly Correlated

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Gaussian geminals in explicitly correlated coupled cluster theory including single and double excitations

The Journal of Chemical Physics ◽

10.1063/1.479109 ◽

1999 ◽

Vol 110 (9) ◽

pp. 4165-4183 ◽

Cited By ~ 60

Author(s):

Robert Bukowski ◽

Bogumił Jeziorski ◽

Krzysztof Szalewicz

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Explicitly Correlated

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Explicitly correlated coupled-cluster theory with Brueckner orbitals

The Journal of Chemical Physics ◽

10.1063/1.4960655 ◽

2016 ◽

Vol 145 (7) ◽

pp. 074103 ◽

Cited By ~ 13

Author(s):

David P. Tew

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Brueckner Orbitals ◽

Explicitly Correlated

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CC-R12: AN EXPLICITLY CORRELATED COUPLED-CLUSTER THEORY

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

10.1142/9789812819529_0001 ◽

1997 ◽

pp. 1-48 ◽

Cited By ~ 34

Author(s):

J. NOGA ◽

W. KLOPPER ◽

W. KUTZELNIGG

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Explicitly Correlated

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Accurate computational thermochemistry from explicitly correlated coupled-cluster theory

Theoretical Chemistry Accounts ◽

10.1007/s00214-010-0733-7 ◽

2010 ◽

Vol 126 (5-6) ◽

pp. 289-304 ◽

Cited By ~ 50

Author(s):

Wim Klopper ◽

Rafał A. Bachorz ◽

Christof Hättig ◽

David P. Tew

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Explicitly Correlated

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The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster Theory on the Feller–Peterson–Dixon Composite Method

Annual Reports in Computational Chemistry ◽

10.1016/bs.arcc.2016.02.001 ◽

2016 ◽

pp. 47-78 ◽

Cited By ~ 9

Author(s):

D. Feller ◽

K.A. Peterson ◽

D.A. Dixon

Keyword(s):

Basis Sets ◽

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Composite Method ◽

Explicitly Correlated ◽

The Impact

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Explicitly correlated coupled-cluster theory using cusp conditions. II. Treatment of connected triple excitations

The Journal of Chemical Physics ◽

10.1063/1.3496373 ◽

2010 ◽

Vol 133 (17) ◽

pp. 174118 ◽

Cited By ~ 34

Author(s):

Andreas Köhn

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Explicitly Correlated ◽

Cusp Conditions

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