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

State-specific multireference perturbation theory with improved virtual orbitals: Taming the ground state of F2, Be2,and N2

Journal of Computational Chemistry ◽

10.1002/jcc.23873 ◽

2015 ◽

Vol 36 (12) ◽

pp. 907-925 ◽

Cited By ~ 29

Author(s):

Sudip Chattopadhyay ◽

Rajat K. Chaudhuri ◽

Uttam Sinha Mahapatra

Keyword(s):

Perturbation Theory ◽

Ground State ◽

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

The Journal of Chemical Physics ◽

10.1063/1.4975322 ◽

2017 ◽

Vol 146 (6) ◽

pp. 064111 ◽

Cited By ~ 13

Author(s):

Suvonil Sinha Ray ◽

Pradipta Ghosh ◽

Rajat K. Chaudhuri ◽

Sudip Chattopadhyay

Keyword(s):

Perturbation Theory ◽

Electronic Structure ◽

Relativistic state-specific multireference perturbation theory incorporating improved virtual orbitals: Application to the ground state single-bond dissociation

Journal of Computational Chemistry ◽

10.1002/jcc.24037 ◽

2015 ◽

Vol 36 (26) ◽

pp. 1954-1972 ◽

Cited By ~ 8

Author(s):

Anirban Ghosh ◽

Rajat K. Chaudhuri ◽

Sudip Chattopadhyay ◽

Uttam Sinha Mahapatra

Keyword(s):

Perturbation Theory ◽

Ground State ◽

Single Bond ◽

Bond Dissociation ◽

Multireference Perturbation Theory

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 ◽

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 ◽

Ene Reaction

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 ◽

Convergence Behavior

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 ◽

Resonance Raman Spectra ◽

Dependent Density

Benchmark Studies of Spectroscopic Parameters for Hydrogen Halide Series via Scalar Relativistic State-Specic Multireference Perturbation Theory

Concepts and Methods in Modern Theoretical Chemistry ◽

10.1201/b14048-14 ◽

2016 ◽

pp. 156-171

Keyword(s):

Perturbation Theory ◽

Hydrogen Halide ◽

Spectroscopic Parameters

Investigation of Low-Lying States of Oxygen Molecule via Second-Order Multireference Perturbation Theory: A State-Specific Approach

The Journal of Physical Chemistry A ◽

10.1021/jp810910n ◽

2009 ◽

Vol 113 (20) ◽

pp. 5972-5984 ◽

Cited By ~ 12

Author(s):

Sudip Chattopadhyay ◽

Uttam Sinha Mahapatra ◽

Rajat K. Chaudhuri

Keyword(s):

Perturbation Theory ◽

Oxygen Molecule ◽

Second Order ◽

Specific Approach

Multireference Perturbation Theory

Improved stochastic multireference perturbation theory for correlated systems with large active spaces

Molecular Physics ◽

10.1080/00268976.2020.1802072 ◽

2020 ◽

Vol 118 (19-20) ◽

pp. e1802072 ◽

Cited By ~ 2

Author(s):

James J. Halson ◽

Robert J. Anderson ◽

George H. Booth

Keyword(s):

Perturbation Theory ◽

Correlated Systems ◽