A basis set superposition error‐free second‐order perturbation theory from Hermitian chemical Hamiltonian approach self‐consistent field canonic orbitals

International Journal of Quantum Chemistry ◽

10.1002/qua.26777 ◽

2021 ◽

Author(s):

Pedro Salvador ◽

István Mayer

Keyword(s):

Perturbation Theory ◽

Order Perturbation ◽

Basis Set ◽

Order Perturbation Theory ◽

Hamiltonian Approach ◽

Basis Set Superposition Error ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory

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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 ◽

Cited By ~ 30

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 ◽

Field Wave ◽

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/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

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Quasi-degenerate second-order perturbation theory for occupation restricted multiple active space self-consistent field reference functions

The Journal of Chemical Physics ◽

10.1063/1.3609756 ◽

2011 ◽

Vol 135 (4) ◽

pp. 044101 ◽

Cited By ~ 30

Author(s):

Luke Roskop ◽

Mark S. Gordon

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Second Order Perturbation Theory ◽

Reference Functions

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complete active space self-consistent field second-order perturbation theory (CASPT2)

IUPAC Compendium of Chemical Terminology ◽

10.1351/goldbook.ct07344 ◽

2008 ◽

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

Download Full-text