Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins

Giovanni Li Manni; Simon D. Smart; Ali Alavi

doi:10.1021/acs.jctc.5b01190

Combining the Complete Active Space Self-Consistent Field Method and the Full Configuration Interaction Quantum Monte Carlo within a Super-CI Framework, with Application to Challenging Metal-Porphyrins

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b01190 ◽

2016 ◽

Vol 12 (3) ◽

pp. 1245-1258 ◽

Cited By ~ 103

Author(s):

Giovanni Li Manni ◽

Simon D. Smart ◽

Ali Alavi

Keyword(s):

Monte Carlo ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Field Method ◽

Complete Active Space ◽

Full Configuration Interaction ◽

Metal Porphyrins ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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

Correction to “Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method”

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00317 ◽

2020 ◽

Vol 16 (5) ◽

pp. 3445-3445

Author(s):

Andrew J. Jenkins ◽

Hongbin Liu ◽

Joseph M. Kasper ◽

Michael J. Frisch ◽

Xiaosong Li

Keyword(s):

Field Method ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Two Component ◽

Self Consistent ◽

Self Consistent Field

Two-component Kramers restricted complete active space self-consistent field method with relativistic effective core potential revisited: Theory, implementation, and applications to spin-orbit splitting of lower p-block atoms

The Journal of Chemical Physics ◽

10.1063/1.4822426 ◽

2013 ◽

Vol 139 (13) ◽

pp. 134115 ◽

Cited By ~ 9

Author(s):

Inkoo Kim ◽

Yoon Sup Lee

Keyword(s):

Field Method ◽

Spin Orbit ◽

Effective Core Potential ◽

Orbit Splitting ◽

Complete Active Space ◽

Consistent Field ◽

Spin Orbit Splitting ◽

Two Component ◽

Self Consistent ◽

Self Consistent Field

Time-dependent complete active-space self-consistent field method for multielectron dynamics in intense laser fields

2013 Conference on Lasers and Electro-Optics Pacific Rim (CLEOPR) ◽

10.1109/cleopr.2013.6600023 ◽

2013 ◽

Author(s):

A. Takeshi Sato ◽

Kenichi L. Ishikawa

Keyword(s):

Field Method ◽

Time Dependent ◽

Intense Laser ◽

Intense Laser Fields ◽

Laser Fields ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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

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

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

Monte-Carlo - Self Consistent Field Method in the Polyelectrolyte Theory

Journal of Biomolecular Structure and Dynamics ◽

10.1080/07391102.1989.10508517 ◽

1989 ◽

Vol 7 (3) ◽

pp. 739-747 ◽

Cited By ~ 8

Author(s):

P. N. Vorontsov-Velyaminov ◽

A. P. Lyubartsev

Keyword(s):

Monte Carlo ◽

Field Method ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Polyelectrolyte Theory

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

Direct configuration interaction and multiconfigurational self-consistent-field method for multiple active spaces with variable occupations. I. Method

The Journal of Chemical Physics ◽

10.1063/1.1615954 ◽

2003 ◽

Vol 119 (18) ◽

pp. 9364-9376 ◽

Cited By ~ 188

Author(s):

Joseph Ivanic

Keyword(s):

Configuration Interaction ◽

Field Method ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field