Intruder states in multireference perturbation theory: The ground state of manganese dimer

Cristopher Camacho; Henryk A. Witek; Shigeyoshi Yamamoto

doi:10.1002/jcc.21074

Intruder states in multireference perturbation theory: The ground state of manganese dimer

Journal of Computational Chemistry ◽

10.1002/jcc.21074 ◽

2009 ◽

Vol 30 (3) ◽

pp. 468-478 ◽

Cited By ~ 33

Author(s):

Cristopher Camacho ◽

Henryk A. Witek ◽

Shigeyoshi Yamamoto

Keyword(s):

Perturbation Theory ◽

Ground State ◽

Multireference Perturbation Theory ◽

Intruder States

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Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b00456 ◽

2015 ◽

Vol 11 (8) ◽

pp. 3643-3649 ◽

Cited By ~ 30

Author(s):

Soumen Ghosh ◽

Andrew L. Sonnenberger ◽

Chad E. Hoyer ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Excited State ◽

Charge Transfer ◽

Ground State ◽

Density Functional ◽

Functional Theory ◽

Multireference Perturbation Theory ◽

Pair Density ◽

State Charge

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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 ◽

Multireference Perturbation Theory ◽

Virtual Orbitals

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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 ◽

Multireference Perturbation Theory ◽

Bond Dissociation ◽

Virtual Orbitals

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Correction to Multiconfiguration Pair-Density Functional Theory Outperforms Kohn–Sham Density Functional Theory and Multireference Perturbation Theory for Ground-State and Excited-State Charge Transfer

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.5b01116 ◽

2015 ◽

Vol 12 (1) ◽

pp. 455-455

Author(s):

Soumen Ghosh ◽

Andrew L. Sonnenberger ◽

Chad E. Hoyer ◽

Donald G. Truhlar ◽

Laura Gagliardi

Keyword(s):

Density Functional Theory ◽

Perturbation Theory ◽

Excited State ◽

Charge Transfer ◽

Ground State ◽

Density Functional ◽

Functional Theory ◽

Multireference Perturbation Theory ◽

Pair Density ◽

State Charge

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A multireference perturbation theory study on the Fe2molecule: in quest of the ground state

Molecular Physics ◽

10.1080/00268976.2011.566586 ◽

2011 ◽

Vol 109 (11) ◽

pp. 1503-1509 ◽

Cited By ~ 21

Author(s):

Celestino Angeli ◽

Renzo Cimiraglia

Keyword(s):

Perturbation Theory ◽

Ground State ◽

Multireference Perturbation Theory

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Multireference perturbation theory can predict a false ground state

Physical Chemistry Chemical Physics ◽

10.1039/c000196a ◽

2010 ◽

Vol 12 (19) ◽

pp. 5058 ◽

Cited By ~ 33

Author(s):

Cristopher Camacho ◽

Renzo Cimiraglia ◽

Henryk A. Witek

Keyword(s):

Perturbation Theory ◽

Ground State ◽

Multireference Perturbation Theory

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Study of the Ground State Dissociation of Diatomic Molecular Systems Using State-Specific Multireference Perturbation Theory: A Brillouin−Wigner Scheme

Journal of Chemical Theory and Computation ◽

10.1021/ct900452n ◽

2010 ◽

Vol 6 (3) ◽

pp. 662-682 ◽

Cited By ~ 16

Author(s):

Uttam Sinha Mahapatra ◽

Sudip Chattopadhyay ◽

Rajat K Chaudhuri

Keyword(s):

Perturbation Theory ◽

Ground State ◽

Multireference Perturbation Theory ◽

Molecular Systems ◽

State Dissociation

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Applications of multireference perturbation theory to potential energy surfaces by optimal partitioning ofH: Intruder states avoidance and convergence enhancement

The Journal of Chemical Physics ◽

10.1063/1.470586 ◽

1995 ◽

Vol 103 (12) ◽

pp. 4990-5010 ◽

Cited By ~ 84

Author(s):

James P. Finley ◽

Rajat K. Chaudhuri ◽

Karl F. Freed

Keyword(s):

Perturbation Theory ◽

Potential Energy ◽

Potential Energy Surfaces ◽

Optimal Partitioning ◽

Multireference Perturbation Theory ◽

Energy Surfaces ◽

Intruder States

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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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