Two-component multi-configurational second-order perturbation theory with Kramers restricted complete active space self-consistent field reference function and spin-orbit relativistic effective core potential

Inkoo Kim; Yoon Sup Lee

doi:10.1063/1.4898153

Two-component multi-configurational second-order perturbation theory with Kramers restricted complete active space self-consistent field reference function and spin-orbit relativistic effective core potential

The Journal of Chemical Physics ◽

10.1063/1.4898153 ◽

2014 ◽

Vol 141 (16) ◽

pp. 164104 ◽

Cited By ~ 4

Author(s):

Inkoo Kim ◽

Yoon Sup Lee

Keyword(s):

Perturbation Theory ◽

Spin Orbit ◽

Effective Core Potential ◽

Complete Active Space ◽

Core Potential ◽

Consistent Field ◽

Two Component ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

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Two-component Kramers restricted complete active space self-consistent field method with relativistic effective core potential revisited: Theory, implementation, and applications to spin-orbit splitting of lower p-block atoms

The Journal of Chemical Physics ◽

10.1063/1.4822426 ◽

2013 ◽

Vol 139 (13) ◽

pp. 134115 ◽

Cited By ~ 9

Author(s):

Inkoo Kim ◽

Yoon Sup Lee

Keyword(s):

Field Method ◽

Spin Orbit ◽

Effective Core Potential ◽

Orbit Splitting ◽

Complete Active Space ◽

Consistent Field ◽

Spin Orbit Splitting ◽

Two Component ◽

Self Consistent ◽

Self Consistent Field

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Different forms of the zeroth-order Hamiltonian in second-order perturbation theory with a complete active space self-consistent field reference function

Theoretica Chimica Acta ◽

10.1007/s002140050085 ◽

1995 ◽

Vol 91 (1) ◽

pp. 31 ◽

Cited By ~ 9

Author(s):

K. Andersson

Keyword(s):

Perturbation Theory ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Zeroth Order ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

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Complete Active Space Self-Consistent Field Second-Order Perturbation Theory (CASPT2)

IUPAC Standards Online ◽

10.1515/iupac.71.0257 ◽

2016 ◽

Author(s):

Vladimir I. Minkin

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

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Complete Active Space Self-Consistent Field Second-Order Perturbation Theory (CASPT2)

IUPAC Standards Online ◽

10.1515/iupac.79.0118 ◽

2016 ◽

Author(s):

S. E. Braslavsky

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

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The choice of a zeroth‐order Hamiltonian for second‐order perturbation theory with a complete active space self‐consistent‐field reference function

The Journal of Chemical Physics ◽

10.1063/1.469539 ◽

1995 ◽

Vol 102 (12) ◽

pp. 4909-4918 ◽

Cited By ~ 204

Author(s):

Kenneth G. Dyall

Keyword(s):

Perturbation Theory ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Zeroth Order ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

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Second‐order perturbation theory with a complete active space self‐consistent field reference function

The Journal of Chemical Physics ◽

10.1063/1.462209 ◽

1992 ◽

Vol 96 (2) ◽

pp. 1218-1226 ◽

Cited By ~ 2438

Author(s):

Kerstin Andersson ◽

Per‐Åke Malmqvist ◽

Björn O. Roos

Keyword(s):

Perturbation Theory ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Reference Function ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

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Complete Active Space Self-consistent Field (CASSCF) Second-order Perturbation Theory (CASPT2)

Encyclopedia of Computational Chemistry ◽

10.1002/0470845015.cca008 ◽

2002 ◽

Author(s):

Kerstin Andersson

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

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Different forms of the zeroth-order Hamiltonian in second-order perturbation theory with a complete active space self-consistent field reference function

Theoretica Chimica Acta ◽

10.1007/bf01113860 ◽

1995 ◽

Vol 91 (1-2) ◽

pp. 31-46 ◽

Cited By ~ 154

Author(s):

K. Andersson

Keyword(s):

Perturbation Theory ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Zeroth Order ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

Download Full-text

Publisher's Note: “Two-component Kramers restricted complete active space self-consistent field method with relativistic effective core potential revisited: Theory, implementation, and applications to spin-orbit splitting of lower p-block atoms” [J. Chem. Phys. 139, 134115 (2013)]

The Journal of Chemical Physics ◽

10.1063/1.4826564 ◽

2013 ◽

Vol 139 (16) ◽

pp. 169901

Author(s):

Inkoo Kim ◽

Yoon Sup Lee

Keyword(s):

Field Method ◽

Chem Phys ◽

Spin Orbit ◽

Orbit Splitting ◽

Complete Active Space ◽

Consistent Field ◽

Spin Orbit Splitting ◽

Two Component ◽

Self Consistent ◽

Self Consistent Field

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The Kramers’ restricted complete active space self-consistent-field method for two-component molecular spinors and relativistic effective core potentials including spin–orbit interactions

The Journal of Chemical Physics ◽

10.1063/1.1626542 ◽

2003 ◽

Vol 119 (23) ◽

pp. 12169-12178 ◽

Cited By ~ 24

Author(s):

Yong Seok Kim ◽

Yoon Sup Lee

Keyword(s):

Field Method ◽

Spin Orbit ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Two Component ◽

Self Consistent ◽

Self Consistent Field ◽

Spin Orbit Interactions ◽

Effective Core Potentials

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