Analytic Energy Gradient in Combined Second-Order Møller–Plesset Perturbation Theory and Polarizable Force Field Calculation

Hui Li

doi:10.1021/jp206425z

Analytic Energy Gradient in Combined Second-Order Møller–Plesset Perturbation Theory and Polarizable Force Field Calculation

The Journal of Physical Chemistry A ◽

10.1021/jp206425z ◽

2011 ◽

Vol 115 (42) ◽

pp. 11824-11831 ◽

Cited By ~ 9

Author(s):

Hui Li

Keyword(s):

Perturbation Theory ◽

Force Field ◽

Second Order ◽

Field Calculation ◽

Polarizable Force Field ◽

Energy Gradient ◽

Force Field Calculation ◽

Moller Plesset ◽

Plesset Perturbation Theory

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Analytic energy gradient in combined time-dependent density functional theory and polarizable force field calculation

The Journal of Chemical Physics ◽

10.1063/1.3491814 ◽

2010 ◽

Vol 133 (14) ◽

pp. 144112 ◽

Cited By ~ 21

Author(s):

Dejun Si ◽

Hui Li

Keyword(s):

Density Functional Theory ◽

Force Field ◽

Density Functional ◽

Time Dependent ◽

Field Calculation ◽

Functional Theory ◽

Polarizable Force Field ◽

Energy Gradient ◽

Force Field Calculation ◽

Dependent Density

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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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An effective energy gradient expression for divide-and-conquer second-order Møller–Plesset perturbation theory

The Journal of Chemical Physics ◽

10.1063/1.4776228 ◽

2013 ◽

Vol 138 (4) ◽

pp. 044102 ◽

Cited By ~ 17

Author(s):

Masato Kobayashi ◽

Hiromi Nakai

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Divide And Conquer ◽

Effective Energy ◽

Energy Gradient ◽

Moller Plesset ◽

Plesset Perturbation Theory ◽

Gradient Expression

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Quartic-Scaling Analytical Energy Gradient of Scaled Opposite-Spin Second-Order Møller−Plesset Perturbation Theory

Journal of Chemical Theory and Computation ◽

10.1021/ct600292h ◽

2007 ◽

Vol 3 (3) ◽

pp. 988-1003 ◽

Cited By ~ 35

Author(s):

Rohini C. Lochan ◽

Yihan Shao ◽

Martin Head-Gordon

Keyword(s):

Perturbation Theory ◽

Second Order ◽

Energy Gradient ◽

Moller Plesset ◽

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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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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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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