Communication: Electronic UV-Vis transient spectra of the ·OH reaction products of uracil, thymine, cytosine, and 5,6-dihydrouracil by using the complete active space self-consistent field second-order perturbation (CASPT2//CASSCF) theory

Antonio Francés-Monerris; Manuela Merchán; Daniel Roca-Sanjuán

doi:10.1063/1.4818727

Communication: Electronic UV-Vis transient spectra of the ·OH reaction products of uracil, thymine, cytosine, and 5,6-dihydrouracil by using the complete active space self-consistent field second-order perturbation (CASPT2//CASSCF) theory

The Journal of Chemical Physics ◽

10.1063/1.4818727 ◽

2013 ◽

Vol 139 (7) ◽

pp. 071101 ◽

Cited By ~ 10

Author(s):

Antonio Francés-Monerris ◽

Manuela Merchán ◽

Daniel Roca-Sanjuán

Keyword(s):

Second Order ◽

Order Perturbation ◽

Reaction Products ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Transient Spectra

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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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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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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

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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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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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A general second order complete active space self-consistent-field solver for large-scale systems

Chemical Physics Letters ◽

10.1016/j.cplett.2017.03.004 ◽

2017 ◽

Vol 683 ◽

pp. 291-299 ◽

Cited By ~ 42

Author(s):

Qiming Sun ◽

Jun Yang ◽

Garnet Kin-Lic Chan

Keyword(s):

Large Scale ◽

Second Order ◽

Large Scale Systems ◽

Complete Active Space ◽

Active Space ◽

Consistent Field ◽

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/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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