Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method

Rajat K. Chaudhuri; Sudip Chattopadhyay; Uttam Sinha Mahapatra; Karl F. Freed

doi:10.1063/1.3290203

Molecular applications of analytical gradient approach for the improved virtual orbital-complete active space configuration interaction method

The Journal of Chemical Physics ◽

10.1063/1.3290203 ◽

2010 ◽

Vol 132 (3) ◽

pp. 034105 ◽

Cited By ~ 11

Author(s):

Rajat K. Chaudhuri ◽

Sudip Chattopadhyay ◽

Uttam Sinha Mahapatra ◽

Karl F. Freed

Keyword(s):

Configuration Interaction ◽

Interaction Method ◽

Configuration Interaction Method ◽

Complete Active Space ◽

Active Space ◽

Virtual Orbital ◽

Gradient Approach

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The improved virtual orbital-complete active space configuration interaction method, a “packageable” efficientab initiomany-body method for describing electronically excited states

The Journal of Chemical Physics ◽

10.1063/1.1337053 ◽

2001 ◽

Vol 114 (6) ◽

pp. 2592-2600 ◽

Cited By ~ 84

Author(s):

Davin M. Potts ◽

Caroline M. Taylor ◽

Rajat K. Chaudhuri ◽

Karl F. Freed

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Interaction Method ◽

Configuration Interaction Method ◽

Electronically Excited States ◽

Complete Active Space ◽

Active Space ◽

Virtual Orbital ◽

Electronically Excited ◽

Body Method

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A unitary group formulation of the complete active space configuration interaction method. I. General formalism

The Journal of Chemical Physics ◽

10.1063/1.455825 ◽

1989 ◽

Vol 90 (7) ◽

pp. 3680-3685 ◽

Cited By ~ 8

Author(s):

M. D. Gould ◽

G. S. Chandler

Keyword(s):

Configuration Interaction ◽

Unitary Group ◽

Interaction Method ◽

Configuration Interaction Method ◽

Complete Active Space ◽

Active Space

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A unitary group formulation of the complete active space configuration interaction method. II. An approach based on the subgroup chainU(n=n0+n1+n2) =U(n0)×U(n1+in2) =U(n0)×U(n1)×U(n2)

The Journal of Chemical Physics ◽

10.1063/1.462711 ◽

1992 ◽

Vol 96 (7) ◽

pp. 5261-5271 ◽

Cited By ~ 9

Author(s):

P. J. Burton ◽

M. D. Gould

Keyword(s):

Configuration Interaction ◽

Unitary Group ◽

Interaction Method ◽

Configuration Interaction Method ◽

Complete Active Space ◽

Active Space

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An ab initio study on the four electronically lowest-lying states of CH2 using the state-averaged complete active space second-order configuration interaction method

Chemical Physics ◽

10.1016/s0301-0104(97)00268-1 ◽

1997 ◽

Vol 225 (1-3) ◽

pp. 23-31 ◽

Cited By ~ 6

Author(s):

Yukio Yamaguchi ◽

Henry F Schaefer III

Keyword(s):

Ab Initio ◽

Configuration Interaction ◽

Second Order ◽

The State ◽

Ab Initio Study ◽

Interaction Method ◽

Configuration Interaction Method ◽

Complete Active Space ◽

Active Space

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Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00958 ◽

2017 ◽

Vol 14 (1) ◽

pp. 339-350 ◽

Cited By ~ 29

Author(s):

Daniel Hollas ◽

Lukáš Šištík ◽

Edward G. Hohenstein ◽

Todd J. Martínez ◽

Petr Slavíček

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Orbital ◽

Configuration Interaction ◽

Ab Initio Molecular Dynamics ◽

Interaction Method ◽

Configuration Interaction Method ◽

Complete Active Space ◽

Active Space

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Geometry Optimization of Radicaloid Systems Using Improved Virtual Orbital-Complete Active Space Configuration Interaction (IVO-CASCI) Analytical Gradient Method

The Journal of Physical Chemistry A ◽

10.1021/jp103536w ◽

2011 ◽

Vol 115 (16) ◽

pp. 3665-3678 ◽

Cited By ~ 29

Author(s):

Sudip Chattopadhyay ◽

Rajat K. Chaudhuri ◽

Karl F. Freed

Keyword(s):

Configuration Interaction ◽

Gradient Method ◽

Geometry Optimization ◽

Complete Active Space ◽

Active Space ◽

Virtual Orbital

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Studies on m-benzyne and phenol via improved virtual orbital-complete active space configuration interaction (IVO-CASCI) analytical gradient method

Chemical Physics Letters ◽

10.1016/j.cplett.2010.04.005 ◽

2010 ◽

Vol 491 (1-3) ◽

pp. 102-108 ◽

Cited By ~ 10

Author(s):

Sudip Chattopadhyay ◽

Rajat K. Chaudhuri ◽

Uttam Sinha Mahapatra

Keyword(s):

Configuration Interaction ◽

Gradient Method ◽

Complete Active Space ◽

Active Space ◽

Virtual Orbital

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Time-dependent restricted-active-space configuration-interaction method for the photoionization of many-electron atoms

Physical Review A ◽

10.1103/physreva.86.053424 ◽

2012 ◽

Vol 86 (5) ◽

Cited By ~ 62

Author(s):

David Hochstuhl ◽

Michael Bonitz

Keyword(s):

Configuration Interaction ◽

Time Dependent ◽

Interaction Method ◽

Configuration Interaction Method ◽

Active Space

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High-eﬃciency parallelization of programs, implementing the Hartree-Fock method, the density functional theory, and the conﬁguration interaction method

Mathematical Modelling and Geometry ◽

10.26456/mmg/2016-423 ◽

2016 ◽

Vol 4 (2) ◽

Author(s):

A.V. Mitin

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

High Efficiency ◽

Interaction Method ◽

Configuration Interaction Method ◽

Functional Theory ◽

Hartree Fock ◽

The Density Functional Theory

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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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