Analytical gradients for unrestricted Hartree–Fock and second order Mo/ller–Plesset perturbation theory with single spin annihilation

Joseph J. W. McDouall; H. Bernhard Schlegel

doi:10.1063/1.455978

Analytical gradients for unrestricted Hartree–Fock and second order Mo/ller–Plesset perturbation theory with single spin annihilation

The Journal of Chemical Physics ◽

10.1063/1.455978 ◽

1989 ◽

Vol 90 (4) ◽

pp. 2363-2369 ◽

Cited By ~ 43

Author(s):

Joseph J. W. McDouall ◽

H. Bernhard Schlegel

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Single Spin ◽

Hartree Fock ◽

Analytical Gradients ◽

Plesset Perturbation Theory

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Semiempirical, Hartree-Fock, density functional, and second order Moller-Plesset perturbation theory methods do not accurately predict ionization energies and electron affinities of short- through long-chain [n]acenes

Nature Precedings ◽

10.1038/npre.2011.6578 ◽

2011 ◽

Author(s):

Sierra Rayne ◽

Kaya Forest

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Second Order ◽

Electron Affinities ◽

Ionization Energies ◽

Hartree Fock ◽

Moller Plesset ◽

Long Chain ◽

Plesset Perturbation Theory

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Semiempirical, Hartree-Fock, density functional, and second order Moller-Plesset perturbation theory methods do not accurately predict ionization energies and electron affinities of short- through long-chain [n]acenes

Nature Precedings ◽

10.1038/npre.2011.6578.1 ◽

2011 ◽

Cited By ~ 1

Author(s):

Sierra Rayne ◽

Kaya Forest

Keyword(s):

Perturbation Theory ◽

Density Functional ◽

Second Order ◽

Electron Affinities ◽

Ionization Energies ◽

Hartree Fock ◽

Moller Plesset ◽

Long Chain ◽

Plesset Perturbation Theory

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Second-order Møller-Plesset perturbation theory for molecular Dirac-Hartree-Fock wavefunctions. Theory for up to two open-shell electrons

Chemical Physics Letters ◽

10.1016/0009-2614(94)00488-9 ◽

1994 ◽

Vol 224 (1-2) ◽

pp. 186-194 ◽

Cited By ~ 48

Author(s):

Kenneth G. Dyall

Keyword(s):

Perturbation Theory ◽

Open Shell ◽

Second Order ◽

Hartree Fock ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Explicitly correlated second-order Møller–Plesset perturbation theory for unrestricted Hartree–Fock reference functions with exact satisfaction of cusp conditions

The Journal of Chemical Physics ◽

10.1063/1.3212884 ◽

2009 ◽

Vol 131 (8) ◽

pp. 084105 ◽

Cited By ~ 22

Author(s):

Denis Bokhan ◽

Stephan Bernadotte ◽

Seiichiro Ten-no

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Hartree Fock ◽

Explicitly Correlated ◽

Cusp Conditions ◽

Moller Plesset ◽

Plesset Perturbation Theory ◽

Reference Functions

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Hartree–Fock and second‐order Mo/ller–Plesset perturbation theory calculations of the31P nuclear magnetic resonance shielding tensor in PH3

The Journal of Chemical Physics ◽

10.1063/1.465660 ◽

1993 ◽

Vol 99 (10) ◽

pp. 7819-7824 ◽

Cited By ~ 15

Author(s):

Krzysztof Wolinski ◽

Chih‐Li Hsu ◽

James F. Hinton ◽

Peter Pulay

Keyword(s):

Nuclear Magnetic Resonance ◽

Perturbation Theory ◽

Magnetic Resonance ◽

Second Order ◽

Hartree Fock ◽

Shielding Tensor ◽

Plesset Perturbation Theory ◽

Nuclear Magnetic

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Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order Møller–Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.4896235 ◽

2014 ◽

Vol 141 (12) ◽

pp. 124108 ◽

Cited By ~ 28

Author(s):

Uğur Bozkaya

Keyword(s):

Perturbation Theory ◽

Efficient Implementation ◽

Second Order ◽

Hartree Fock ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Erratum: “Derivation of general analytic gradient expressions for density-fitted post-Hartree-Fock methods: An efficient implementation for the density-fitted second-order Møller–Plesset perturbation theory” [J. Chem. Phys. 141, 124108 (2014)]

The Journal of Chemical Physics ◽

10.1063/1.4903269 ◽

2014 ◽

Vol 141 (21) ◽

pp. 219901 ◽

Cited By ~ 2

Author(s):

Uğur Bozkaya

Keyword(s):

Perturbation Theory ◽

Chem Phys ◽

Efficient Implementation ◽

Second Order ◽

Hartree Fock ◽

Moller Plesset ◽

Plesset Perturbation Theory

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An investigation of the annihilated unrestricted Hartree–Fock wave function and its use in second‐order Mo/ller–Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.457084 ◽

1989 ◽

Vol 91 (3) ◽

pp. 1789-1795 ◽

Cited By ~ 32

Author(s):

J. Baker

Keyword(s):

Wave Function ◽

Perturbation Theory ◽

Second Order ◽

Hartree Fock ◽

Plesset Perturbation Theory

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A scaled explicitly correlated F12 correction to second-order Møller–Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/5.0033411 ◽

2021 ◽

Vol 154 (4) ◽

pp. 044101

Author(s):

L. Urban ◽

T. H. Thompson ◽

C. Ochsenfeld

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Explicitly Correlated ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Second order Møller-Plesset perturbation theory based upon the fragment molecular orbital method

The Journal of Chemical Physics ◽

10.1063/1.1769362 ◽

2004 ◽

Vol 121 (6) ◽

pp. 2483 ◽

Cited By ~ 215

Author(s):

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Perturbation Theory ◽

Molecular Orbital ◽

Second Order ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Moller Plesset ◽

Plesset Perturbation Theory

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