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 ◽

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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Decay dynamics of α,β-carboxylic methyl esters (CH3OCOCH:CHR) in the lower-lying excited states—Resonance Raman and complete active space self-consistent field calculation study

The Journal of Chemical Physics ◽

10.1063/1.4896999 ◽

2014 ◽

Vol 141 (13) ◽

pp. 134312 ◽

Author(s):

Bing Ouyang ◽

Jia-Dan Xue ◽

Xuming Zheng ◽

Bin-Bin Xie ◽

Wei-Hai Fang

Keyword(s):

Excited States ◽

Methyl Esters ◽

Resonance Raman ◽

Field Calculation ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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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 ◽

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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An efficient algorithm for complete active space valence bond self-consistent field calculation

Journal of Computational Chemistry ◽

10.1002/jcc.23103 ◽

2012 ◽

Vol 34 (1) ◽

pp. 38-48 ◽

Author(s):

Jinshuai Song ◽

Zhenhua Chen ◽

Sason Shaik ◽

Wei Wu

Keyword(s):

Efficient Algorithm ◽

Valence Bond ◽

Field Calculation ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

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 ◽

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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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 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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Complete active space self-consistent field and multireference configuration interaction studies of the low-lying excited states of the ClO–H2O radical complex

The Journal of Chemical Physics ◽

10.1063/1.1412001 ◽

2001 ◽

Vol 115 (18) ◽

pp. 8381-8383 ◽

Author(s):

Yumin Li ◽

Joseph S. Francisco

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Complete Active Space ◽

Active Space ◽

Radical Complex ◽

Consistent Field ◽

Interaction Studies ◽

Self Consistent ◽

Self Consistent Field

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A complete active space self-consistent field multiconfiguration reference configuration interaction study of the potential energy curves of the ground and excited states of CCl

The Journal of Chemical Physics ◽

10.1063/1.1336542 ◽

2001 ◽

Vol 114 (5) ◽

pp. 2192-2196 ◽

Author(s):

Yumin Li ◽

Joseph S. Francisco

Keyword(s):

Potential Energy ◽

Excited States ◽

Configuration Interaction ◽

Reference Configuration ◽

Interaction Study ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Ab initio study of the spectroscopy of AgI: A complete active space self-consistent field+averaged coupled pair functional approach to the lowest excited states

The Journal of Chemical Physics ◽

10.1063/1.1524156 ◽

2003 ◽

Vol 118 (1) ◽

pp. 104-112 ◽

Author(s):

A. Ramı́rez-Solı́s

Keyword(s):

Ab Initio ◽

Excited States ◽

Functional Approach ◽

Ab Initio Study ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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A complete active space self-consistent field multireference configuration interaction study of the low-lying excited states of BrO

The Journal of Chemical Physics ◽

10.1063/1.1318751 ◽

2000 ◽

Vol 113 (19) ◽

pp. 8556-8560 ◽

Author(s):

Yumin Li ◽

Joseph S. Francisco ◽

Kirk A. Peterson

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Interaction Study ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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