Choice of Optimal Shift Parameter for the Intruder State Removal Techniques in Multireference Perturbation Theory

Shu-Wei Chang; Henryk A. Witek

doi:10.1021/ct2006924

Choice of Optimal Shift Parameter for the Intruder State Removal Techniques in Multireference Perturbation Theory

Journal of Chemical Theory and Computation ◽

10.1021/ct2006924 ◽

2012 ◽

Vol 8 (11) ◽

pp. 4053-4061 ◽

Cited By ~ 21

Author(s):

Shu-Wei Chang ◽

Henryk A. Witek

Keyword(s):

Perturbation Theory ◽

Shift Parameter ◽

Multireference Perturbation Theory ◽

Intruder State

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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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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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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 ◽

Multireference Perturbation Theory

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Convergence behaviour of multireference perturbation theory: an indicator

Molecular Physics ◽

10.1080/002689797172002 ◽

1997 ◽

Vol 90 (6) ◽

pp. 1007-1012 ◽

Cited By ~ 3

Author(s):

HUUB J. J. VAN DAM ◽

JOOP H. VAN LENTHE

Keyword(s):

Perturbation Theory ◽

Multireference Perturbation Theory ◽

Convergence Behaviour

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Molecular gradients for the second-order generalized Van Vleck variant of multireference perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.1579467 ◽

2003 ◽

Vol 119 (2) ◽

pp. 651-660 ◽

Cited By ~ 22

Author(s):

Timothy J. Dudley ◽

Yuriy G. Khait ◽

Mark R. Hoffmann

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Multireference Perturbation Theory ◽

Van Vleck

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Taming the excited states of butadiene, hexatriene, and octatetraene using state specific multireference perturbation theory with density functional theory orbitals

The Journal of Chemical Physics ◽

10.1063/5.0007198 ◽

2020 ◽

Vol 152 (24) ◽

pp. 244105

Author(s):

Shovan Manna ◽

Rajat K. Chaudhuri ◽

Sudip Chattopadhyay

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Excited States ◽

Density Functional ◽

Functional Theory ◽

Multireference Perturbation Theory

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