Block Correlated Coupled Cluster Theory With A Complete Active-Space Self-Consistent-Field Reference Function: The General Formalism And Applications

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

10.1007/978-90-481-2885-3_6 ◽

2010 ◽

pp. 145-174 ◽

Author(s):

Tao Fang ◽

Jun Shen ◽

Shuhua Li

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Reference Function ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Block correlated coupled cluster theory with a complete active-space self-consistent-field reference function: The formulation and test applications for single bond breaking

The Journal of Chemical Physics ◽

10.1063/1.2800027 ◽

2007 ◽

Vol 127 (20) ◽

pp. 204108 ◽

Author(s):

Tao Fang ◽

Shuhua Li

Keyword(s):

Coupled Cluster ◽

Bond Breaking ◽

Single Bond ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: The implementation for low-lying excited states

The Journal of Chemical Physics ◽

10.1063/1.3043728 ◽

2008 ◽

Vol 129 (23) ◽

pp. 234106 ◽

Author(s):

Tao Fang ◽

Jun Shen ◽

Shuhua Li

Keyword(s):

Excited States ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Reference Function ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: The formula for general active spaces and its applications for multibond breaking systems

The Journal of Chemical Physics ◽

10.1063/1.2939014 ◽

2008 ◽

Vol 128 (22) ◽

pp. 224107 ◽

Author(s):

Tao Fang ◽

Jun Shen ◽

Shuhua Li

Keyword(s):

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Reference Function ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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On the stability of Be3: A benchmark complete active space self-consistent field + averaged quadratic coupled cluster study

The Journal of Chemical Physics ◽

10.1063/1.3635403 ◽

2011 ◽

Vol 135 (10) ◽

pp. 104311 ◽

Author(s):

J. I. Amaro-Estrada ◽

A. Scemama ◽

M. Caffarel ◽

A. Ramírez-Solís

Keyword(s):

Coupled Cluster ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

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Second‐order perturbation theory with a complete active space self‐consistent field reference function

The Journal of Chemical Physics ◽

10.1063/1.462209 ◽

1992 ◽

Vol 96 (2) ◽

pp. 1218-1226 ◽

Cited By ~ 2438

Author(s):

Kerstin Andersson ◽

Per‐Åke Malmqvist ◽

Björn O. Roos

Keyword(s):

Perturbation Theory ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Reference Function ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

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Block correlated coupled cluster method with the complete active-space self-consistent-field reference function: Applications for low-lying electronic excited states

The Journal of Chemical Physics ◽

10.1063/1.3256297 ◽

2009 ◽

Vol 131 (17) ◽

pp. 174101 ◽

Author(s):

Jun Shen ◽

Shuhua Li

Keyword(s):

Excited States ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Complete Active Space ◽

Electronic Excited States ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Vibrational Self-Consistent Field and Vibrational Coupled Cluster Theory

Reference Module in Chemistry, Molecular Sciences and Chemical Engineering ◽

10.1016/b978-0-12-409547-2.11480-5 ◽

2017 ◽

Author(s):

O. Christiansen

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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State-selective multi-reference coupled-cluster theory using multi-configuration self-consistent-field orbitals. A model study on H8

Chemical Physics Letters ◽

10.1016/0009-2614(94)87027-6 ◽

1994 ◽

Vol 221 (1-2) ◽

pp. 121-128 ◽

Author(s):

Piotr Piecuch ◽

Ludwik Adamowicz

Keyword(s):

Coupled Cluster ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Consistent Field ◽

Model Study ◽

Self Consistent ◽

Self Consistent Field

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Publisher’s Note: “Block correlated coupled cluster method with a complete-active-space self-consistent-field reference function: The implementation for low-lying excited states” [J. Chem. Phys. 129, 234106 (2008)]

The Journal of Chemical Physics ◽

10.1063/1.3158805 ◽

2009 ◽

Vol 130 (23) ◽

pp. 239901

Author(s):

Tao Fang ◽

Jun Shen ◽

Shuhua Li

Keyword(s):

Excited States ◽

Chem Phys ◽

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Complete-active-space self-consistent-field and contracted configuration-interaction study of the electron correlation in Ne,F−,Ne+, and F

Physical Review A ◽

10.1103/physreva.26.1192 ◽

1982 ◽

Vol 26 (3) ◽

pp. 1192-1199 ◽

Author(s):

Björn O. Roos ◽

Andrzej J. Sadlej ◽

Per E. M. Siegbahn

Keyword(s):

Configuration Interaction ◽

Electron Correlation ◽

Interaction Study ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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