Advantages and limitations of Kohn–Sham orbitals as single electron basis for multireference configuration interaction and multireference perturbation theory

Thomas Hupp; Bernd Engels; Andreas Görling

doi:10.1063/1.1624593

Advantages and limitations of Kohn–Sham orbitals as single electron basis for multireference configuration interaction and multireference perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.1624593 ◽

2003 ◽

Vol 119 (22) ◽

pp. 11591-11601 ◽

Cited By ~ 22

Author(s):

Thomas Hupp ◽

Bernd Engels ◽

Andreas Görling

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Single Electron ◽

Multireference Perturbation Theory

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Excited States in Metal Oxides by Configuration Interaction and Multireference Perturbation Theory

New Trends in Quantum Systems in Chemistry and Physics - Progress in Theoretical Chemistry and Physics ◽

10.1007/0-306-46950-2_13 ◽

2000 ◽

pp. 227-245 ◽

Cited By ~ 2

Author(s):

Carmen Sousa ◽

Coen De Graaf ◽

Francesc Illas ◽

Gianfranco Pacchioni

Keyword(s):

Perturbation Theory ◽

Metal Oxides ◽

Excited States ◽

Configuration Interaction ◽

Multireference Perturbation Theory

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Efficient and stochastic multireference perturbation theory for large active spaces within a full configuration interaction quantum Monte Carlo framework

The Journal of Chemical Physics ◽

10.1063/1.5140086 ◽

2020 ◽

Vol 152 (5) ◽

pp. 054101 ◽

Cited By ~ 6

Author(s):

Robert J. Anderson ◽

Toru Shiozaki ◽

George H. Booth

Keyword(s):

Monte Carlo ◽

Perturbation Theory ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Multireference Perturbation Theory ◽

Full Configuration Interaction ◽

Monte Carlo Framework

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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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Application of perturbation theory in large configuration interaction calculations

Chemical Physics Letters ◽

10.1016/0009-2614(76)80172-8 ◽

1976 ◽

Vol 37 (1) ◽

pp. 110-114 ◽

Cited By ~ 13

Author(s):

P.J. Fortune ◽

Bruce J. Rosenberg

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Configuration Interaction Calculations

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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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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 ◽

Multireference Perturbation Theory ◽

Spectroscopic Parameters

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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 ◽

Multireference Perturbation Theory ◽

Specific Approach

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Perspective on “Group theoretical approach to the configuration interaction and perturbation theory calculations for atomic and molecular systems”

Theoretical Chemistry Accounts ◽

10.1007/978-3-662-10421-7_47 ◽

2000 ◽

pp. 317-321

Author(s):

Michael A. Robb

Keyword(s):

Perturbation Theory ◽

Configuration Interaction ◽

Theoretical Approach ◽

Molecular Systems

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