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

Tao Fang; Jun Shen; Shuhua Li

doi:10.1063/1.3043728

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 ◽

Cited By ~ 14

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 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 ◽

Cited By ~ 25

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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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 ◽

Cited By ~ 38

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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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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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 ◽

Cited By ~ 3

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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Analytic gradients for Mukherjee’s multireference coupled-cluster method using two-configurational self-consistent-field orbitals

The Journal of Chemical Physics ◽

10.1063/1.3370847 ◽

2010 ◽

Vol 132 (14) ◽

pp. 144110 ◽

Cited By ~ 37

Author(s):

Thomas-C. Jagau ◽

Eric Prochnow ◽

Francesco A. Evangelista ◽

Jürgen Gauss

Keyword(s):

Cluster Method ◽

Coupled Cluster ◽

Coupled Cluster Method ◽

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 ◽

Cited By ~ 4

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 ◽

The Stability

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Complete active space self-consistent field and multireference configuration interaction studies of the differences between the low-lying excited states of HO2 and HO2–H2O

The Journal of Chemical Physics ◽

10.1063/1.478821 ◽

1999 ◽

Vol 110 (18) ◽

pp. 9017-9019 ◽

Cited By ~ 24

Author(s):

Simone Aloisio ◽

Yumin Li ◽

Joseph S. Francisco

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Interaction Studies ◽

Self Consistent ◽

Self Consistent Field

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Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

The Journal of Chemical Physics ◽

10.1063/1.1420748 ◽

2002 ◽

Vol 116 (1) ◽

pp. 42 ◽

Cited By ~ 112

Author(s):

Thorsten Klüner ◽

Niranjan Govind ◽

Yan Alexander Wang ◽

Emily A. Carter

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Density Functional ◽

Complete Active Space ◽

Active Space ◽

Embedding Theory ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Configuration Interaction Calculations

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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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Structural dynamics of phenylisothiocyanate in the light-absorbing excited states: Resonance Raman and complete active space self-consistent field calculation study

The Journal of Chemical Physics ◽

10.1063/1.4875807 ◽

2014 ◽

Vol 140 (19) ◽

pp. 194305 ◽

Cited By ~ 1

Author(s):

Bing Ouyang ◽

Jia-Dan Xue ◽

Xuming Zheng ◽

Wei-Hai Fang

Keyword(s):

Excited States ◽

Structural Dynamics ◽

Resonance Raman ◽

Field Calculation ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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