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

Sudip Chattopadhyay; Rajat K. Chaudhuri; Karl F. Freed

doi:10.1021/jp103536w

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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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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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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Geometry optimization using improved virtual orbitals: A complete active space numerical gradient approach

The Journal of Chemical Physics ◽

10.1063/1.2566692 ◽

2007 ◽

Vol 126 (11) ◽

pp. 114103 ◽

Cited By ~ 13

Author(s):

Rajat K. Chaudhuri ◽

Karl F. Freed

Keyword(s):

Geometry Optimization ◽

Complete Active Space ◽

Active Space ◽

Gradient Approach ◽

Virtual Orbitals

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Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF

The Journal of Chemical Physics ◽

10.1063/1.3436501 ◽

2010 ◽

Vol 132 (23) ◽

pp. 234102 ◽

Cited By ~ 76

Author(s):

Petr Slavíček ◽

Todd J. Martínez

Keyword(s):

Ab Initio ◽

Molecular Orbital ◽

Configuration Interaction ◽

Complete Active Space ◽

Active Space ◽

Efficient Approximation

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Development and application of a complete active space spin‐orbit configuration interaction program designed for molecule magnets

ChemPhysChem ◽

10.1002/cphc.202100648 ◽

2021 ◽

Cited By ~ 1

Author(s):

Tilmann Bodenstein ◽

Karin Fink ◽

Andreas Heimermann ◽

Christoph van Wüllen

Keyword(s):

Configuration Interaction ◽

Spin Orbit ◽

Complete Active Space ◽

Active Space

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Improved Complete Active Space Configuration Interaction Energies with a Simple Correction from Density Functional Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00893 ◽

2017 ◽

Vol 13 (3) ◽

pp. 1130-1146 ◽

Cited By ~ 19

Author(s):

Shiela Pijeau ◽

Edward G. Hohenstein

Keyword(s):

Density Functional Theory ◽

Configuration Interaction ◽

Density Functional ◽

Interaction Energies ◽

Functional Theory ◽

Complete Active Space ◽

Active Space

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Size-consistent self-consistent configuration interaction from a complete active space: Excited states

The Journal of Chemical Physics ◽

10.1063/1.477489 ◽

1998 ◽

Vol 109 (19) ◽

pp. 8275-8282 ◽

Cited By ~ 10

Author(s):

N. Ben Amor ◽

D. Maynau ◽

J. Sánchez-Marı́n ◽

I. Nebot-Gil ◽

S. Evangelisti

Keyword(s):

Excited States ◽

Configuration Interaction ◽

Complete Active Space ◽

Active Space ◽

Self Consistent

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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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