Absolute and relative energies from polarized atomic orbital self-consistent field calculations and a second order correction.

Michael S Lee; Martin Head-Gordon

doi:10.1016/s0097-8485(99)00086-8

Absolute and relative energies from polarized atomic orbital self-consistent field calculations and a second order correction.

Computers & Chemistry ◽

10.1016/s0097-8485(99)00086-8 ◽

2000 ◽

Vol 24 (3-4) ◽

pp. 295-301 ◽

Cited By ~ 13

Author(s):

Michael S Lee ◽

Martin Head-Gordon

Keyword(s):

Atomic Orbital ◽

Second Order ◽

Order Correction ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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The computation of Karplus equation coefficients and their components using self-consistent field and second-order polarization propagator methods

Molecular Physics ◽

10.1080/00268970010000999 ◽

2000 ◽

Vol 98 (23) ◽

pp. 1981-1990 ◽

Cited By ~ 1

Author(s):

Martin Grayson, Stephan P. A. Sauer

Keyword(s):

Second Order ◽

Karplus Equation ◽

Polarization Propagator ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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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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A reformulation of the coupled perturbed self-consistent field equations entirely within a local atomic orbital density matrix-based scheme

Chemical Physics Letters ◽

10.1016/s0009-2614(97)00402-8 ◽

1997 ◽

Vol 270 (5-6) ◽

pp. 399-405 ◽

Cited By ~ 94

Author(s):

Christian Ochsenfeld ◽

Martin Head-Gordon

Keyword(s):

Density Matrix ◽

Atomic Orbital ◽

Field Equations ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Orbital Density

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Second-Order Self-Consistent-Field Density-Matrix Renormalization Group

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.6b01118 ◽

2017 ◽

Vol 13 (6) ◽

pp. 2533-2549 ◽

Cited By ~ 31

Author(s):

Yingjin Ma ◽

Stefan Knecht ◽

Sebastian Keller ◽

Markus Reiher

Keyword(s):

Renormalization Group ◽

Density Matrix ◽

Second Order ◽

Density Matrix Renormalization Group ◽

Field Density ◽

Density Matrix Renormalization ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field

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Novel ab initio self‐consistent‐field approach to molecular solids under pressure. III. Second‐order Mo/ller–Plesset correlation corrections

The Journal of Chemical Physics ◽

10.1063/1.456889 ◽

1989 ◽

Vol 91 (6) ◽

pp. 3577-3581 ◽

Cited By ~ 5

Author(s):

S. Raynor

Keyword(s):

Ab Initio ◽

Second Order ◽

Molecular Solids ◽

Field Approach ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Correlation Corrections

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Erratum: Second‐order Mo/ller–Plesset perturbation theory as a configuration and orbital generator in multiconfiguration self‐consistent‐field calculations [J. Chem. Phys. 88, 3834 (1988)]

The Journal of Chemical Physics ◽

10.1063/1.455749 ◽

1988 ◽

Vol 89 (8) ◽

pp. 5354-5354 ◽

Cited By ~ 35

Author(s):

Hans Jo/rgen Aa. Jensen ◽

Poul Jo/rgensen ◽

Hans Ågren ◽

Jeppe Olsen

Keyword(s):

Perturbation Theory ◽

Chem Phys ◽

Second Order ◽

Consistent Field ◽

Self Consistent ◽

Self Consistent Field ◽

Plesset 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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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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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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