An Assessment of the Accuracy of Multireference Configuration Interaction (MRCI) and Complete-Active-Space Second-Order Perturbation Theory (CASPT2) for Breaking Bonds to Hydrogen

Micah L. Abrams; C. David Sherrill

doi:10.1021/jp034669e

An Assessment of the Accuracy of Multireference Configuration Interaction (MRCI) and Complete-Active-Space Second-Order Perturbation Theory (CASPT2) for Breaking Bonds to Hydrogen

The Journal of Physical Chemistry A ◽

10.1021/jp034669e ◽

2003 ◽

Vol 107 (29) ◽

pp. 5611-5616 ◽

Cited By ~ 30

Author(s):

Micah L. Abrams ◽

C. David Sherrill

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Complete Active Space ◽

Active Space ◽

Second Order Perturbation Theory

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

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

Download Full-text

The relativistic complete active-space second-order perturbation theory with the four-component Dirac Hamiltonian

The Journal of Chemical Physics ◽

10.1063/1.2404666 ◽

2006 ◽

Vol 125 (23) ◽

pp. 234110 ◽

Cited By ~ 35

Author(s):

Minori Abe ◽

Takahito Nakajima ◽

Kimihiko Hirao

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Complete Active Space ◽

Active Space ◽

Dirac Hamiltonian ◽

Second Order Perturbation Theory

Download Full-text

Relativistic Multireference Perturbation Theory: Complete Active-Space Second-Order Perturbation Theory (CASPT2) With The Four-Component Dirac Hamiltonian

Challenges and Advances In Computational Chemistry and Physics - Radiation Induced Molecular Phenomena in Nucleic Acids ◽

10.1007/978-1-4020-8184-2_6 ◽

2008 ◽

pp. 157-177 ◽

Cited By ~ 3

Author(s):

Minori Abe ◽

Geetha Gopakmar ◽

Takahito Nakajima ◽

Kimihiko Hirao

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Multireference Perturbation Theory ◽

Complete Active Space ◽

Active Space ◽

Dirac Hamiltonian ◽

Second Order Perturbation Theory

Download Full-text

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

Download Full-text

Nuclear Energy Gradients for Internally Contracted Complete Active Space Second-Order Perturbation Theory: Multistate Extensions

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b00572 ◽

2016 ◽

Vol 12 (8) ◽

pp. 3781-3787 ◽

Cited By ~ 48

Author(s):

Bess Vlaisavljevich ◽

Toru Shiozaki

Keyword(s):

Perturbation Theory ◽

Nuclear Energy ◽

Second Order ◽

Order Perturbation ◽

Order Perturbation Theory ◽

Complete Active Space ◽

Active Space ◽

Second Order Perturbation Theory

Download Full-text

Multi-state local complete active space second-order perturbation theory using pair natural orbitals (PNO-MS-CASPT2)

The Journal of Chemical Physics ◽

10.1063/1.5097644 ◽

2019 ◽

Vol 150 (21) ◽

pp. 214107 ◽

Cited By ~ 5

Author(s):

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

Download Full-text