The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2

Timo Fleig; Hans Jørgen Aa. Jensen; Jeppe Olsen; Lucas Visscher

doi:10.1063/1.2176609

The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2

The Journal of Chemical Physics ◽

10.1063/1.2176609 ◽

2006 ◽

Vol 124 (10) ◽

pp. 104106 ◽

Cited By ~ 74

Author(s):

Timo Fleig ◽

Hans Jørgen Aa. Jensen ◽

Jeppe Olsen ◽

Lucas Visscher

Keyword(s):

Configuration Interaction ◽

Electron Correlation ◽

Large Scale ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Relativistic Treatment ◽

Space Concept

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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 ◽

Cited By ~ 15

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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The generalized active space concept for the relativistic treatment of electron correlation. II. Large-scale configuration interaction implementation based on relativistic 2- and 4-spinors and its application

The Journal of Chemical Physics ◽

10.1063/1.1590636 ◽

2003 ◽

Vol 119 (6) ◽

pp. 2963-2971 ◽

Cited By ~ 80

Author(s):

Timo Fleig ◽

Jeppe Olsen ◽

Lucas Visscher

Keyword(s):

Configuration Interaction ◽

Electron Correlation ◽

Large Scale ◽

Active Space ◽

Relativistic Treatment ◽

Space Concept

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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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The generalized active space concept in multiconfigurational self-consistent field methods

The Journal of Chemical Physics ◽

10.1063/1.3611401 ◽

2011 ◽

Vol 135 (4) ◽

pp. 044128 ◽

Cited By ~ 144

Author(s):

Dongxia Ma ◽

Giovanni Li Manni ◽

Laura Gagliardi

Keyword(s):

Field Methods ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Space Concept

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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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Selectivity of the α and β bond fissions for bromoacetyl chloride upon n→π* excitation: A combined complete-active-space self-consistent field and multireference configuration interaction study

The Journal of Chemical Physics ◽

10.1063/1.1515318 ◽

2002 ◽

Vol 117 (19) ◽

pp. 8745-8753 ◽

Cited By ~ 11

Author(s):

Wan-Jian Ding ◽

Wei-Hai Fang ◽

Ruo-Zhuang Liu ◽

De-Cai Fang

Keyword(s):

Configuration Interaction ◽

Interaction Study ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Theoretical studies of the structure and thermochemistry of FO2 radical: Comparison of Mo/ller–Plesset perturbation, complete‐active‐space self‐consistent‐field, and quadratic configuration interaction methods

The Journal of Chemical Physics ◽

10.1063/1.461982 ◽

1992 ◽

Vol 96 (4) ◽

pp. 2861-2867 ◽

Cited By ~ 20

Author(s):

J. S. Francisco ◽

Y. Zhao ◽

W. A. Lester ◽

I. H. Williams

Keyword(s):

Configuration Interaction ◽

Theoretical Studies ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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A general second order complete active space self-consistent-field solver for large-scale systems

Chemical Physics Letters ◽

10.1016/j.cplett.2017.03.004 ◽

2017 ◽

Vol 683 ◽

pp. 291-299 ◽

Cited By ~ 42

Author(s):

Qiming Sun ◽

Jun Yang ◽

Garnet Kin-Lic Chan

Keyword(s):

Large Scale ◽

Second Order ◽

Large Scale Systems ◽

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 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 ◽

Cited By ~ 16

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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Size extensivity correction for complete active space multiconfiguration self-consistent field configuration interaction energies

The Journal of Physical Chemistry ◽

10.1021/j100339a025 ◽

1989 ◽

Vol 93 (2) ◽

pp. 626-627 ◽

Cited By ~ 39

Author(s):

Jack Simons

Keyword(s):

Configuration Interaction ◽

Field Configuration ◽

Interaction Energies ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Size Extensivity ◽

Self Consistent ◽

Self Consistent Field

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