Efficient Implementation of Energy Decomposition Analysis for Second-Order Møller–Plesset Perturbation Theory and Application to Anion−π Interactions

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.6b11516 ◽

2017 ◽

Vol 121 (3) ◽

pp. 717-728 ◽

Author(s):

Jonathan Thirman ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Decomposition Analysis ◽

Efficient Implementation ◽

Second Order ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Π Interactions ◽

Moller Plesset ◽

Plesset Perturbation Theory

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An energy decomposition analysis for second-order Møller–Plesset perturbation theory based on absolutely localized molecular orbitals

The Journal of Chemical Physics ◽

10.1063/1.4929479 ◽

2015 ◽

Vol 143 (8) ◽

pp. 084124 ◽

Author(s):

Jonathan Thirman ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Decomposition Analysis ◽

Molecular Orbitals ◽

Second Order ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Localized Molecular Orbitals ◽

Moller Plesset ◽

Plesset Perturbation Theory

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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 ◽

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 ◽

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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Energy Decomposition Analysis Reveals the Nature of Lone Pair−π Interactions with Cationic π Systems in Catalytic Acyl Transfer Reactions

Organic Letters ◽

10.1021/acs.orglett.1c01351 ◽

2021 ◽

Author(s):

Hua Hao ◽

Xiaotian Qi ◽

Weiping Tang ◽

Peng Liu

Keyword(s):

Decomposition Analysis ◽

Lone Pair ◽

Acyl Transfer ◽

Transfer Reactions ◽

Energy Decomposition Analysis ◽

Energy Decomposition ◽

Π Interactions ◽

Acyl Transfer Reactions

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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 ◽

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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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 ◽

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 ◽

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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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 ◽

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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