The restricted active space followed by second-order perturbation theory method: Theory and application to the study of CuO2 and Cu2O2 systems

Theory Method ◽

Active Space ◽

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 ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

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 ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

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 ◽

Complete Active Space ◽

Active Space ◽

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 ◽

Excitation Energies ◽

Complete Active Space ◽

Active Space ◽

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 ◽

Natural Orbitals ◽

Complete Active Space ◽

Active Space ◽

Multiconfigurational Second-Order Perturbation Theory Restricted Active Space (RASPT2) Method for Electronic Excited States: A Benchmark Study

Journal of Chemical Theory and Computation ◽

10.1021/ct100478d ◽

2010 ◽

Vol 7 (1) ◽

pp. 153-168 ◽

Cited By ~ 109

Author(s):

Vicenta Sauri ◽

Luis Serrano-Andrés ◽

Abdul Rehaman Moughal Shahi ◽

Laura Gagliardi ◽

Steven Vancoillie ◽

...

Keyword(s):

Perturbation Theory ◽

Excited States ◽

Second Order ◽

Order Perturbation ◽

Electronic Excited States ◽

Active Space ◽

Benchmark Study ◽

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 ◽

Complete Active Space ◽

Active Space ◽

Dirac Hamiltonian ◽

Second-order perturbation theory with complete and restricted active space reference functions applied to oligomeric unsaturated hydrocarbons

Physical Chemistry Chemical Physics ◽

10.1039/b912607d ◽

2009 ◽

Vol 11 (46) ◽

pp. 10964 ◽

Cited By ~ 36

Author(s):

Abdul Rehaman Moughal Shahi ◽

Christopher J. Cramer ◽

Laura Gagliardi

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Order Perturbation ◽

Unsaturated Hydrocarbons ◽

Active Space ◽

Second Order Perturbation Theory ◽

Reference Functions

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 ◽

Complete Active Space ◽

Active Space ◽

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

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

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 ◽

Multireference Perturbation Theory ◽

Complete Active Space ◽

Active Space ◽

Dirac Hamiltonian ◽