Improved virtual orbitals in state specific multireference perturbation theory for prototypes of quasidegenerate electronic structure

Photoinduced processes in para-benzoquinone anion are studied with multistate multireference perturbation theory: an interplay between autodetachment and internal conversion.

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Multireference perturbation theory with improved virtual orbitals for radicals: More degeneracies, more problems

International Journal of Quantum Chemistry ◽

10.1002/qua.25776 ◽

2018 ◽

Vol 119 (4) ◽

pp. e25776 ◽

Cited By ~ 3

Author(s):

Suvonil Sinha Ray ◽

Shovan Manna ◽

Anirban Ghosh ◽

Rajat K. Chaudhuri ◽

Sudip Chattopadhyay

Keyword(s):

Perturbation Theory ◽

Multireference Perturbation Theory ◽

Virtual Orbitals

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Taming the Electronic Structure of Diradicals through the Window of Computationally Cost Effective Multireference Perturbation Theory

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b03211 ◽

2016 ◽

Vol 120 (29) ◽

pp. 5897-5916 ◽

Cited By ~ 13

Author(s):

Suvonil Sinha Ray ◽

Anirban Ghosh ◽

Sudip Chattopadhyay ◽

Rajat K. Chaudhuri

Keyword(s):

Perturbation Theory ◽

Electronic Structure ◽

Cost Effective ◽

Multireference Perturbation Theory

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Low-Lying Excited States of C120 and C151: A Multireference Perturbation Theory Study

The Journal of Physical Chemistry A ◽

10.1021/jp1019872 ◽

2010 ◽

Vol 114 (47) ◽

pp. 12363-12368 ◽

Cited By ~ 11

Author(s):

Tetsuya Sakata ◽

Yukio Kawashima ◽

Haruyuki Nakano

Keyword(s):

Perturbation Theory ◽

Excited States ◽

Multireference Perturbation Theory

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The 1Δg Dioxygen Ene Reaction with Propene: A Density Functional and Multireference Perturbation Theory Mechanistic Study

Chemistry - A European Journal ◽

10.1002/chem.200204522 ◽

2003 ◽

Vol 9 (11) ◽

pp. 2616-2626 ◽

Cited By ~ 13

Author(s):

Andrea Maranzana ◽

Giovanni Ghigo ◽

Glauco Tonachini

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Mechanistic Study ◽

Multireference Perturbation Theory ◽

Ene Reaction

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Convergence behavior of multireference perturbation theory: Forced degeneracy and optimization partitioning applied to the beryllium atom

Physical Review A ◽

10.1103/physreva.54.343 ◽

1996 ◽

Vol 54 (1) ◽

pp. 343-356 ◽

Cited By ~ 53

Author(s):

James P. Finley ◽

Rajat K. Chaudhuri ◽

Karl F. Freed

Keyword(s):

Perturbation Theory ◽

Multireference Perturbation Theory ◽

Convergence Behavior

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Resonance Raman spectra of uracil based on Kramers–Kronig relations using time-dependent density functional calculations and multireference perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.1697371 ◽

2004 ◽

Vol 120 (24) ◽

pp. 11564-11577 ◽

Cited By ~ 62

Author(s):

Johannes Neugebauer ◽

Bernd A. Hess

Keyword(s):

Perturbation Theory ◽

Raman Spectra ◽

Density Functional Calculations ◽

Density Functional ◽

Resonance Raman ◽

Time Dependent ◽

Multireference Perturbation Theory ◽

Resonance Raman Spectra ◽

Dependent Density

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On the use of many-body perturbation theory and quantum-electrodynamics in molecular electronic structure theory

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(01)00477-8 ◽

2001 ◽

Vol 547 (1-3) ◽

pp. 279-291 ◽

Cited By ~ 12

Author(s):

S. Wilson

Keyword(s):

Perturbation Theory ◽

Electronic Structure ◽

Quantum Electrodynamics ◽

Electronic Structure Theory ◽

Structure Theory ◽

Many Body ◽

Molecular Electronic ◽

Many Body Perturbation Theory ◽

Molecular Electronic Structure

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