The coupled‐cluster single, double, and triple excitation model for open‐shell single reference functions

The Journal of Chemical Physics ◽

10.1063/1.459002 ◽

1990 ◽

Vol 93 (8) ◽

pp. 6104-6105 ◽

Author(s):

John D. Watts ◽

Rodney J. Bartlett

Keyword(s):

Coupled Cluster ◽

Triple Excitation ◽

Excitation Model ◽

Reference Functions

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Analytic energy gradients for open-shell coupled-cluster singles and doubles (CCSD) calculations using restricted open-shell Hartree—Fock (ROHF) reference functions

Chemical Physics Letters ◽

10.1016/0009-2614(91)80203-a ◽

1991 ◽

Vol 182 (3-4) ◽

pp. 207-215 ◽

Author(s):

Jürgen Gauss ◽

Walter J. Lauderdale ◽

John F. Stanton ◽

John D. Watts ◽

Rodney J. Bartlett

Keyword(s):

Coupled Cluster ◽

Hartree Fock ◽

Reference Functions

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Coupled‐cluster methods with noniterative triple excitations for restricted open‐shell Hartree–Fock and other general single determinant reference functions. Energies and analytical gradients

The Journal of Chemical Physics ◽

10.1063/1.464480 ◽

1993 ◽

Vol 98 (11) ◽

pp. 8718-8733 ◽

Cited By ~ 1370

Author(s):

John D. Watts ◽

Jürgen Gauss ◽

Rodney J. Bartlett

Keyword(s):

Coupled Cluster ◽

Hartree Fock ◽

Coupled Cluster Methods ◽

Cluster Methods ◽

Analytical Gradients ◽

Reference Functions

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A comparison of two approaches to perturbation triple excitation corrections to the coupled‐cluster singles and doubles method for high‐spin open‐shell systems

The Journal of Chemical Physics ◽

10.1063/1.471287 ◽

1996 ◽

Vol 104 (16) ◽

pp. 6259-6264 ◽

Author(s):

T. Daniel Crawford ◽

Henry F. Schaefer

Keyword(s):

High Spin ◽

Coupled Cluster ◽

Triple Excitation

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Open-shell analytical energy gradients for triple excitation many-body, coupled-cluster methods: MBPT(4), CCSD+T(CCSD), CCSD(T),and QCISD(T)

Chemical Physics Letters ◽

10.1016/0009-2614(92)87036-o ◽

1992 ◽

Vol 200 (1-2) ◽

pp. 1-7 ◽

Author(s):

John D. Watts ◽

Jürgen Gauss ◽

Rodney J. Bartlett

Keyword(s):

Coupled Cluster ◽

Many Body ◽

Coupled Cluster Methods ◽

Triple Excitation ◽

Cluster Methods

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Analytic evaluation of energy gradients at the coupled‐cluster singles and doubles level using quasi‐restricted Hartree–Fock open‐shell reference functions

The Journal of Chemical Physics ◽

10.1063/1.460916 ◽

1991 ◽

Vol 95 (4) ◽

pp. 2639-2645 ◽

Author(s):

Jürgen Gauss ◽

John F. Stanton ◽

Rodney J. Bartlett

Keyword(s):

Coupled Cluster ◽

Hartree Fock ◽

Analytic Evaluation ◽

Reference Functions

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Unitary group based open-shell coupled cluster method with corrections for connected triexcited clusters. II. Applications

Molecular Physics ◽

10.1080/00268979809482293 ◽

1998 ◽

Vol 94 (1) ◽

pp. 41-54 ◽

Author(s):

XIANGZHU LI ◽

JOSEF PALDUS

Keyword(s):

Unitary Group ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method

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Scalable Electron Correlation Methods. 8. Explicitly Correlated Open-Shell Coupled-Cluster with Pair Natural Orbitals PNO-RCCSD(T)-F12 and PNO-UCCSD(T)-F12

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c01129 ◽

2021 ◽

Author(s):

Qianli Ma ◽

Hans-Joachim Werner

Keyword(s):

Electron Correlation ◽

Coupled Cluster ◽

Natural Orbitals ◽

Correlation Methods ◽

Explicitly Correlated

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Coupled-cluster method for open-shell heavy-element systems with spin-orbit coupling

The Journal of Chemical Physics ◽

10.1063/1.4979491 ◽

2017 ◽

Vol 146 (13) ◽

pp. 134108 ◽

Author(s):

Zhanli Cao ◽

Fan Wang ◽

Mingli Yang

Keyword(s):

Heavy Element ◽

Orbit Coupling ◽

Cluster Method ◽

Coupled Cluster ◽

Spin Orbit Coupling ◽

Coupled Cluster Method

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Triple excitation effects in coupled-cluster calculations of frequency-dependent hyperpolarizabilities

Chemical Physics Letters ◽

10.1016/s0009-2614(98)01013-6 ◽

1998 ◽

Vol 296 (1-2) ◽

pp. 117-124 ◽

Author(s):

Jürgen Gauss ◽

Ove Christiansen ◽

John F. Stanton

Keyword(s):

Coupled Cluster ◽

Frequency Dependent ◽

Cluster Calculations ◽

Triple Excitation ◽

Coupled Cluster Calculations

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Direct Calculation of Molecular Transition Energies by the Open-Shell Coupled-Cluster Method

The Structure of Small Molecules and Ions ◽

10.1007/978-1-4684-7424-4_21 ◽

1988 ◽

pp. 197-208

Author(s):

Uzi Kaldor ◽

Sigalit Ben-Shlomo

Keyword(s):

Direct Calculation ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Transition Energies ◽

Molecular Transition

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