Multireference perturbation theory can predict a false ground state

Cristopher Camacho; Renzo Cimiraglia; Henryk A. Witek

doi:10.1039/c000196a

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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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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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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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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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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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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Quasidegenerate many‐body perturbation theory with self‐consistently adapted core reference state (SCA QD MBPT). I. Theoretical formulation and its application to the potential energy curve of the ground state of Li2

The Journal of Chemical Physics ◽

10.1063/1.450256 ◽

1986 ◽

Vol 84 (6) ◽

pp. 3260-3270 ◽

Cited By ~ 5

Author(s):

Ivan Hubač ◽

Michal Svrček ◽

Anna Balková

Keyword(s):

Perturbation Theory ◽

Potential Energy ◽

Ground State ◽

Potential Energy Curve ◽

Reference State ◽

Energy Curve ◽

Many Body ◽

Theoretical Formulation ◽

Many Body Perturbation Theory

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