Bonding in the oxo ferrous iron species: A complete active-space self-consistent-field theory verification of the molecular-oxygen-like pattern

Igor Zilberberg; Robert W. Gora; George M. Zhidomirov; Jerzy Leszczynski

doi:10.1063/1.1506913

Bonding in the oxo ferrous iron species: A complete active-space self-consistent-field theory verification of the molecular-oxygen-like pattern

The Journal of Chemical Physics ◽

10.1063/1.1506913 ◽

2002 ◽

Vol 117 (15) ◽

pp. 7153-7161 ◽

Cited By ~ 13

Author(s):

Igor Zilberberg ◽

Robert W. Gora ◽

George M. Zhidomirov ◽

Jerzy Leszczynski

Keyword(s):

Field Theory ◽

Molecular Oxygen ◽

Ferrous Iron ◽

Iron Species ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

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Heterogeneous CPU + GPU Algorithm for Variational Two-Electron Reduced-Density Matrix-Driven Complete Active-Space Self-Consistent Field Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.9b00768 ◽

2019 ◽

Vol 15 (11) ◽

pp. 6164-6178 ◽

Cited By ~ 8

Author(s):

J. Wayne Mullinax ◽

Elvis Maradzike ◽

Lauren N. Koulias ◽

Mohammad Mostafanejad ◽

Evgeny Epifanovsky ◽

...

Keyword(s):

Field Theory ◽

Density Matrix ◽

Reduced Density Matrix ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory ◽

Reduced Density

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Theoretical study on hula-twist motion of penta-2,4-dieniminium on the S1 surface under isolated condition by the complete active space self-consistent field theory

Chemical Physics Letters ◽

10.1016/j.cplett.2006.04.093 ◽

2006 ◽

Vol 424 (4-6) ◽

pp. 374-378 ◽

Cited By ~ 8

Author(s):

Masato Sumita ◽

Kazuya Saito

Keyword(s):

Field Theory ◽

Theoretical Study ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

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Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00366 ◽

2017 ◽

Vol 13 (9) ◽

pp. 4113-4122 ◽

Cited By ~ 9

Author(s):

Elvis Maradzike ◽

Gergely Gidofalvi ◽

Justin M. Turney ◽

Henry F. Schaefer ◽

A. Eugene DePrince

Keyword(s):

Field Theory ◽

Density Matrix ◽

Reduced Density Matrix ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory ◽

Reduced Density

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Multispecies time-dependent restricted-active-space self-consistent-field theory for ultracold atomic and molecular gases

Journal of Physics B Atomic Molecular and Optical Physics ◽

10.1088/1361-6455/aacac6 ◽

2018 ◽

Vol 51 (15) ◽

pp. 155302 ◽

Cited By ~ 11

Author(s):

Camille Lévêque ◽

Lars Bojer Madsen

Keyword(s):

Field Theory ◽

Time Dependent ◽

Molecular Gases ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

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Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics. II. Extended formulation and numerical analysis

Physical Review A ◽

10.1103/physreva.89.063416 ◽

2014 ◽

Vol 89 (6) ◽

Cited By ~ 52

Author(s):

Haruhide Miyagi ◽

Lars Bojer Madsen

Keyword(s):

Field Theory ◽

Numerical Analysis ◽

Time Dependent ◽

Electron Dynamics ◽

Extended Formulation ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

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Stochastic Generalized Active Space Self-Consistent Field: Theory and Application

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.1c00936 ◽

2021 ◽

Author(s):

Oskar Weser ◽

Kai Guther ◽

Khaldoon Ghanem ◽

Giovanni Li Manni

Keyword(s):

Field Theory ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

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Time-dependent restricted-active-space self-consistent-field theory for bosonic many-body systems

New Journal of Physics ◽

10.1088/1367-2630/aa6319 ◽

2017 ◽

Vol 19 (4) ◽

pp. 043007 ◽

Cited By ~ 21

Author(s):

Camille Lévêque ◽

Lars Bojer Madsen

Keyword(s):

Field Theory ◽

Time Dependent ◽

Many Body ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Many Body Systems ◽

Self Consistent Field Theory

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Time-dependent restricted-active-space self-consistent-field theory for laser-driven many-electron dynamics

Physical Review A ◽

10.1103/physreva.87.062511 ◽

2013 ◽

Vol 87 (6) ◽

Cited By ~ 76

Author(s):

Haruhide Miyagi ◽

Lars Bojer Madsen

Keyword(s):

Field Theory ◽

Time Dependent ◽

Electron Dynamics ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

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Multiconfigurational Self-Consistent Field Theory with Density Matrix Embedding: The Localized Active Space Self-Consistent Field Method

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.8b01009 ◽

2019 ◽

Vol 15 (2) ◽

pp. 972-986 ◽

Cited By ~ 21

Author(s):

Matthew R. Hermes ◽

Laura Gagliardi

Keyword(s):

Field Theory ◽

Density Matrix ◽

Field Method ◽

Active Space ◽

Consistent Field ◽

Matrix Embedding ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

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CHAPTER 11. Time-dependent Restricted-active-space Self-consistent-field Theory for Electron Dynamics on the Attosecond Timescale

Theoretical and Computational Chemistry Series - Attosecond Molecular Dynamics ◽

10.1039/9781788012669-00386 ◽

2018 ◽

pp. 386-423 ◽

Cited By ~ 2

Author(s):

Lars Bojer Madsen ◽

Camille Lévêque ◽

Juan J. Omiste ◽

Haruhide Miyagi

Keyword(s):

Field Theory ◽

Time Dependent ◽

Electron Dynamics ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Self Consistent Field Theory

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