The generalized active space concept in multiconfigurational self-consistent field methods

The Journal of Chemical Physics ◽

10.1063/1.3611401 ◽

2011 ◽

Vol 135 (4) ◽

pp. 044128 ◽

Author(s):

Dongxia Ma ◽

Giovanni Li Manni ◽

Laura Gagliardi

Keyword(s):

Field Methods ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

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Absorption, resonance, and near-resonance Raman studies of the tetracyanoquinodimethane neutral and its monoanion in terms of density functional theory and complete active space self-consistent field methods

International Journal of Quantum Chemistry ◽

10.1002/qua.20941 ◽

2006 ◽

Vol 106 (8) ◽

pp. 1736-1748 ◽

Author(s):

Marcin Makowski ◽

Marek T. Pawlikowski

Keyword(s):

Density Functional Theory ◽

Density Functional ◽

Field Methods ◽

Functional Theory ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Near Resonance ◽

Self Consistent ◽

Self Consistent Field

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Large-Scale Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Methods

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00190 ◽

2016 ◽

Vol 12 (5) ◽

pp. 2260-2271 ◽

Author(s):

Jacob Fosso-Tande ◽

Truong-Son Nguyen ◽

Gergely Gidofalvi ◽

A. Eugene DePrince

Keyword(s):

Density Matrix ◽

Large Scale ◽

Reduced Density Matrix ◽

Field Methods ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Reduced Density

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The generalized active space concept for the relativistic treatment of electron correlation. III. Large-scale configuration interaction and multiconfiguration self-consistent-field four-component methods with application to UO2

The Journal of Chemical Physics ◽

10.1063/1.2176609 ◽

2006 ◽

Vol 124 (10) ◽

pp. 104106 ◽

Author(s):

Timo Fleig ◽

Hans Jørgen Aa. Jensen ◽

Jeppe Olsen ◽

Lucas Visscher

Keyword(s):

Configuration Interaction ◽

Electron Correlation ◽

Large Scale ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Relativistic Treatment ◽

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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 ◽

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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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

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Second-Order Perturbation Theory for Generalized Active Space Self-Consistent-Field Wave Functions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00382 ◽

2016 ◽

Vol 12 (7) ◽

pp. 3208-3213 ◽

Author(s):

Dongxia Ma ◽

Giovanni Li Manni ◽

Jeppe Olsen ◽

Laura Gagliardi

Keyword(s):

Perturbation Theory ◽

Wave Functions ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

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Self-Consistent-Field Methods for Vibrational Excitations in Polyatomic Systems

Advances in Chemical Physics ◽

10.1002/9780470141199.ch4 ◽

2007 ◽

pp. 97-132 ◽

Author(s):

R. B. Gerber ◽

Mark A. Ratner

Keyword(s):

Field Methods ◽

Consistent Field ◽

Self Consistent ◽

Vibrational Excitations ◽

Self Consistent Field ◽

Polyatomic Systems

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A priori complete active space self consistent field localized orbitals: an application on linear polyenes

Molecular Physics ◽

10.1080/00268970500417903 ◽

2006 ◽

Vol 104 (5-7) ◽

pp. 691-700 ◽

Author(s):

Celestino Angeli ◽

Manuel Sparta† ◽

Renzo Cimiraglia

Keyword(s):

A Priori ◽

Localized Orbitals ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Linear Polyenes

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The effect of dynamical correlation on the valence wavefunction of molecules: Dressed complete active space self-consistent field calculations

Chemical Physics ◽

10.1016/0301-0104(90)85045-x ◽

1990 ◽

Vol 147 (2-3) ◽

pp. 293-307 ◽

Author(s):

A. Clotet ◽

J.P. Daudey ◽

J.P. Malrieu ◽

J. Rubio ◽

F. Spiegelmann

Keyword(s):

Dynamical Correlation ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Combining the advantages of semi-direct schemes and linear-scaling self-consistent field methods

Molecular Physics ◽

10.1080/00268976.2010.523016 ◽

2010 ◽

Vol 108 (19-20) ◽

pp. 2725-2731 ◽

Author(s):

Denis Flaig ◽

Christian Ochsenfeld

Keyword(s):

Linear Scaling ◽

Field Methods ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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