Accurate full configuration interaction correlation energy estimates for five- and six-membered rings

Yann Damour; Mickaël Véril; Fábris Kossoski; Michel Caffarel; Denis Jacquemin; Anthony Scemama; Pierre-François Loos

doi:10.1063/5.0065314

Accurate full configuration interaction correlation energy estimates for five- and six-membered rings

The Journal of Chemical Physics ◽

10.1063/5.0065314 ◽

2021 ◽

Vol 155 (13) ◽

pp. 134104

Author(s):

Yann Damour ◽

Mickaël Véril ◽

Fábris Kossoski ◽

Michel Caffarel ◽

Denis Jacquemin ◽

...

Keyword(s):

Configuration Interaction ◽

Correlation Energy ◽

Energy Estimates ◽

Full Configuration Interaction

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Accurate ab initio potential energy curve of O2. I. Nonrelativistic full configuration interaction valence correlation by the correlation energy extrapolation by intrinsic scaling method

The Journal of Chemical Physics ◽

10.1063/1.3298373 ◽

2010 ◽

Vol 132 (7) ◽

pp. 074109 ◽

Cited By ~ 26

Author(s):

Laimutis Bytautas ◽

Klaus Ruedenberg

Keyword(s):

Potential Energy ◽

Ab Initio ◽

Configuration Interaction ◽

Potential Energy Curve ◽

Correlation Energy ◽

Energy Curve ◽

Scaling Method ◽

Full Configuration Interaction ◽

Energy Extrapolation

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Using full configuration interaction quantum Monte Carlo in a seniority zero space to investigate the correlation energy equivalence of pair coupled cluster doubles and doubly occupied configuration interaction

The Journal of Chemical Physics ◽

10.1063/1.4942770 ◽

2016 ◽

Vol 144 (9) ◽

pp. 094112 ◽

Cited By ~ 13

Author(s):

James J. Shepherd ◽

Thomas M. Henderson ◽

Gustavo E. Scuseria

Keyword(s):

Monte Carlo ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Correlation Energy ◽

Coupled Cluster ◽

Full Configuration Interaction ◽

Energy Equivalence

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Full configuration interaction for the π-electronic model of benzene. II. Correlation energy and low lying singlet excitation energies

Collection of Czechoslovak Chemical Communications ◽

10.1135/cccc19710618 ◽

1971 ◽

Vol 36 (2) ◽

pp. 618-624 ◽

Cited By ~ 29

Author(s):

J. Paldus ◽

J. Čížek ◽

L. Šroubková

Keyword(s):

Configuration Interaction ◽

Correlation Energy ◽

Excitation Energies ◽

Full Configuration Interaction ◽

Electronic Model

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Erratum: Pseudospectral full configuration interaction [J. Chem. Phys. 97, 1876 (1992)]

The Journal of Chemical Physics ◽

10.1063/1.466235 ◽

1993 ◽

Vol 99 (5) ◽

pp. 4238-4238 ◽

Cited By ~ 1

Author(s):

Todd J. Martinez ◽

Aseem Mehta ◽

Emily A. Carter

Keyword(s):

Configuration Interaction ◽

Chem Phys ◽

Full Configuration Interaction

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Toward Full Configuration Interaction for Transition-Metal Complexes

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c07624 ◽

2021 ◽

Vol 125 (7) ◽

pp. 1598-1609

Author(s):

Alan E. Rask ◽

Paul M. Zimmerman

Keyword(s):

Transition Metal ◽

Metal Complexes ◽

Transition Metal Complexes ◽

Configuration Interaction ◽

Full Configuration Interaction

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Full configuration interaction for the benzyl radical

International Journal of Quantum Chemistry ◽

10.1002/qua.560040107 ◽

1970 ◽

Vol 4 (1) ◽

pp. 73-87 ◽

Cited By ~ 15

Author(s):

V. A. Kuprievich ◽

Yuri A. Kruglyak ◽

E. V. Mozdor

Keyword(s):

Configuration Interaction ◽

Full Configuration Interaction ◽

Benzyl Radical

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Validation of the Ability of Full Configuration Interaction Quantum Monte Carlo for Studying the 2D Hubbard Model

Chinese Physics Letters ◽

10.1088/0256-307x/34/8/080201 ◽

2017 ◽

Vol 34 (8) ◽

pp. 080201

Author(s):

Su-Jun Yun ◽

Tie-Kuang Dong ◽

Shi-Ning Zhu

Keyword(s):

Monte Carlo ◽

Hubbard Model ◽

Configuration Interaction ◽

Quantum Monte Carlo ◽

Full Configuration Interaction

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Very large full configuration interaction calculations

Chemical Physics Letters ◽

10.1016/0009-2614(89)87464-0 ◽

1989 ◽

Vol 155 (6) ◽

pp. 513-517 ◽

Cited By ~ 65

Author(s):

Peter J. Knowles

Keyword(s):

Configuration Interaction ◽

Full Configuration Interaction ◽

Configuration Interaction Calculations

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Triplet excitation energies in full configuration interaction and coupled-cluster theory

The Journal of Chemical Physics ◽

10.1063/1.1386415 ◽

2001 ◽

Vol 115 (7) ◽

pp. 3015-3020 ◽

Cited By ~ 60

Author(s):

Helena Larsen ◽

Kasper Hald ◽

Jeppe Olsen ◽

Poul Jørgensen

Keyword(s):

Configuration Interaction ◽

Coupled Cluster ◽

Excitation Energies ◽

Coupled Cluster Theory ◽

Cluster Theory ◽

Triplet Excitation ◽

Full Configuration Interaction

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Relativistic full-configuration-interaction calculations of magic wavelengths for the 2 3S1→2 1S0 transition of helium isotopes

Physical Review A ◽

10.1103/physreva.98.040501 ◽

2018 ◽

Vol 98 (4) ◽

Cited By ~ 5

Author(s):

Fang-Fei Wu ◽

San-Jiang Yang ◽

Yong-Hui Zhang ◽

Jun-Yi Zhang ◽

Hao-Xue Qiao ◽

...

Keyword(s):

Configuration Interaction ◽

Helium Isotopes ◽

Full Configuration Interaction ◽

Configuration Interaction Calculations

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