Implementation of the interacting quantum atoms energy decomposition with the CASPT2 method

We present an implementation of the interacting quantum atoms energy decomposition scheme (IQA) with the complete active space second-order perturbation theory (CASPT2). This combination yields a real-space interpretation tool with...

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Multistate Complete-Active-Space Second-Order Perturbation Theory Based on Density Matrix Renormalization Group Reference States

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.7b00735 ◽

2017 ◽

Vol 13 (10) ◽

pp. 4829-4840 ◽

Cited By ~ 31

Author(s):

Takeshi Yanai ◽

Masaaki Saitow ◽

Xiao-Gen Xiong ◽

Jakub Chalupský ◽

Yuki Kurashige ◽

...

Keyword(s):

Perturbation Theory ◽

Renormalization Group ◽

Density Matrix ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Density Matrix Renormalization Group ◽

Complete Active Space ◽

Active Space ◽

Density Matrix Renormalization ◽

Second Order Perturbation Theory

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Complete active space second order perturbation theory (CASPT2) study of N(2D) + H2O reaction paths on D1 and D0 potential energy surfaces: Direct and roaming pathways

The Journal of Chemical Physics ◽

10.1063/1.4897633 ◽

2014 ◽

Vol 141 (15) ◽

pp. 154303 ◽

Cited By ~ 3

Author(s):

Miho Isegawa ◽

Fengyi Liu ◽

Satoshi Maeda ◽

Keiji Morokuma

Keyword(s):

Perturbation Theory ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Reaction Paths ◽

Complete Active Space ◽

Active Space ◽

Energy Surfaces ◽

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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Conformational Effects on the Ultraviolet Absorption Spectrum ofn-Tetrasilane: Multistate Complete Active Space Second-Order Perturbation Theory Treatment†

The Journal of Physical Chemistry A ◽

10.1021/jp020460+ ◽

2002 ◽

Vol 106 (42) ◽

pp. 9868-9873 ◽

Cited By ~ 11

Author(s):

Mari Carmen Piqueras ◽

Manuela Merchán ◽

Raül Crespo ◽

Josef Michl

Keyword(s):

Absorption Spectrum ◽

Perturbation Theory ◽

Ultraviolet Absorption ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Ultraviolet Absorption Spectrum ◽

Complete Active Space ◽

Active Space ◽

Conformational Effects ◽

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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The Transoid, Ortho, and Gauche Conformers of Decamethyl-n-tetrasilane,n-Si4Me10: Electronic Transitions in the Multistate Complete Active Space Second-Order Perturbation Theory Description

The Journal of Physical Chemistry A ◽

10.1021/jp022675p ◽

2003 ◽

Vol 107 (23) ◽

pp. 4661-4668 ◽

Cited By ~ 13

Author(s):

Mari Carmen Piqueras ◽

Raül Crespo ◽

Josef Michl

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Electronic Transitions ◽

Order Perturbation Theory ◽

Complete Active Space ◽

Active Space ◽

Second Order Perturbation Theory

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Excitation energies in the nickel atom studied with the complete active space SCF method and second-order perturbation theory

Chemical Physics Letters ◽

10.1016/0009-2614(92)85581-t ◽

1992 ◽

Vol 191 (6) ◽

pp. 507-514 ◽

Cited By ~ 156

Author(s):

Kerstin Andersson ◽

Björn O. Roos

Keyword(s):

Perturbation Theory ◽

Nickel Atom ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Excitation Energies ◽

Complete Active Space ◽

Active Space ◽

Second Order Perturbation Theory

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Local complete active space second-order perturbation theory using pair natural orbitals (PNO-CASPT2)

The Journal of Chemical Physics ◽

10.1063/1.4963019 ◽

2016 ◽

Vol 145 (12) ◽

pp. 124115 ◽

Cited By ~ 52

Author(s):

Filipe Menezes ◽

Daniel Kats ◽

Hans-Joachim Werner

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Natural Orbitals ◽

Complete Active Space ◽

Active Space ◽

Second Order Perturbation Theory

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