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

Daniel Hollas; Lukáš Šištík; Edward G. Hohenstein; Todd J. Martínez; Petr Slavíček

doi:10.1021/acs.jctc.7b00958

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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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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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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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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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. 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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Efficient real-space configuration-interaction method for the simulation of multielectron mixed quantum and classical nonadiabatic molecular dynamics in the condensed phase

The Journal of Chemical Physics ◽

10.1063/1.1610438 ◽

2003 ◽

Vol 119 (15) ◽

pp. 7672-7684 ◽

Cited By ~ 8

Author(s):

Ross E. Larsen ◽

Benjamin J. Schwartz

Keyword(s):

Molecular Dynamics ◽

Condensed Phase ◽

Configuration Interaction ◽

Real Space ◽

Interaction Method ◽

Configuration Interaction Method ◽

Nonadiabatic Molecular Dynamics

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Ab initio calculations of electronic structures and spectra of OsOCl4 and RuOCl4 using the spin-configuration interaction method

10.1021/scimeetings.0c05661 ◽

2020 ◽

Author(s):

Walter Ermler ◽

Felizsa Sunga

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Configuration Interaction ◽

Electronic Structures ◽

Interaction Method ◽

Configuration Interaction Method ◽

Spin Configuration

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ADIABATIC MOLECULAR ORBITAL TRACKING IN AB INITIO MOLECULAR DYNAMICS

10.15278/isms.2021.rl05 ◽

2021 ◽

Author(s):

Asylbek Zhanserkeev ◽

Ryan Steele

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Molecular Orbital ◽

Ab Initio Molecular Dynamics

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Molecular orbital propagation to accelerate self-consistent-field convergence in an ab initio molecular dynamics simulation

The Journal of Chemical Physics ◽

10.1063/1.2839857 ◽

2008 ◽

Vol 128 (9) ◽

pp. 094101 ◽

Cited By ~ 15

Author(s):

Teruo Atsumi ◽

Hiromi Nakai

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulation ◽

Ab Initio ◽

Molecular Orbital ◽

Dynamics Simulation ◽

Ab Initio Molecular Dynamics ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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