Low-Scaling Tensor Hypercontraction in the Cholesky Molecular Orbital Basis Applied to Second-Order Møller–Plesset Perturbation Theory

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00934 ◽

2020 ◽

Author(s):

Felix H. Bangerter ◽

Michael Glasbrenner ◽

Christian Ochsenfeld

Keyword(s):

Perturbation Theory ◽

Molecular Orbital ◽

Second Order ◽

Orbital Basis ◽

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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Application of resolution of identity approximation of second-order Møller–Plesset perturbation theory to three-body fragment molecular orbital method

Theoretical Chemistry Accounts ◽

10.1007/s00214-011-1021-x ◽

2011 ◽

Vol 130 (2-3) ◽

pp. 449-453 ◽

Cited By ~ 13

Author(s):

Michio Katouda

Keyword(s):

Perturbation Theory ◽

Molecular Orbital ◽

Second Order ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Moller Plesset ◽

Three Body ◽

Plesset Perturbation Theory

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Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method

The Journal of Chemical Physics ◽

10.1063/1.3611020 ◽

2011 ◽

Vol 135 (4) ◽

pp. 044110 ◽

Cited By ~ 37

Author(s):

Takeshi Nagata ◽

Dmitri G. Fedorov ◽

Kazuya Ishimura ◽

Kazuo Kitaura

Keyword(s):

Perturbation Theory ◽

Molecular Orbital ◽

Second Order ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Energy Gradient ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method

The Journal of Chemical Physics ◽

10.1063/1.4714601 ◽

2012 ◽

Vol 136 (20) ◽

pp. 204112 ◽

Cited By ~ 39

Author(s):

Takeshi Nagata ◽

Dmitri G. Fedorov ◽

Hui Li ◽

Kazuo Kitaura

Keyword(s):

Perturbation Theory ◽

Molecular Orbital ◽

Continuum Model ◽

Polarizable Continuum Model ◽

Second Order ◽

Orbital Method ◽

Molecular Orbital Method ◽

Moller Plesset ◽

Polarizable Continuum ◽

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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NMR shielding tensors for density fitted local second-order Møller-Plesset perturbation theory using gauge including atomic orbitals

The Journal of Chemical Physics ◽

10.1063/1.4744102 ◽

2012 ◽

Vol 137 (8) ◽

pp. 084107 ◽

Cited By ~ 25

Author(s):

Stefan Loibl ◽

Martin Schütz

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Atomic Orbitals ◽

Shielding Tensors ◽

Moller Plesset ◽

Plesset Perturbation Theory

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The molecular gradient using the divide-expand-consolidate resolution of the identity second-order Møller-Plesset perturbation theory: The DEC-RI-MP2 gradient

The Journal of Chemical Physics ◽

10.1063/1.4956454 ◽

2016 ◽

Vol 145 (2) ◽

pp. 024106 ◽

Cited By ~ 15

Author(s):

Dmytro Bykov ◽

Kasper Kristensen ◽

Thomas Kjærgaard

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Resolution Of The Identity ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory: Application of Møller-Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.2193513 ◽

2006 ◽

Vol 124 (19) ◽

pp. 194110 ◽

Cited By ~ 33

Author(s):

Minoru Hoshino ◽

Hiromi Nakai

Keyword(s):

Perturbation Theory ◽

Molecular Orbital ◽

Molecular Orbital Theory ◽

Orbital Theory ◽

Theory Application ◽

Rotational Motions ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Exploring the Properties of H 2 O@C 60 with the Local Second‐Order Møller‐Plesset Perturbation Theory: Blue or Red Shift in C 60 and H 2 O Fundamentals to Expect?

ChemistrySelect ◽

10.1002/slct.202103004 ◽

2021 ◽

Vol 6 (42) ◽

pp. 11583-11590

Author(s):

Grygoriy A. Dolgonos

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Red Shift ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Publisher’s Note: “An atomic orbital-based reformulation of energy gradients in second-order Møller–Plesset perturbation theory” [J. Chem. Phys. 128, 154101 (2008)]

The Journal of Chemical Physics ◽

10.1063/1.2931939 ◽

2008 ◽

Vol 128 (20) ◽

pp. 209902 ◽

Cited By ~ 2

Author(s):

Sabine Schweizer ◽

Bernd Doser ◽

Christian Ochsenfeld

Keyword(s):

Perturbation Theory ◽

Atomic Orbital ◽

Chem Phys ◽

Second Order ◽

Moller Plesset ◽

Plesset Perturbation Theory

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