The three-body fragment molecular orbital method for accurate calculations of large systems

Chemical Physics Letters ◽

10.1016/j.cplett.2006.10.052 ◽

2006 ◽

Vol 433 (1-3) ◽

pp. 182-187 ◽

Author(s):

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

Large Systems ◽

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Three-Body Energy Decomposition Analysis Based on the Fragment Molecular Orbital Method

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.0c03085 ◽

2020 ◽

Vol 124 (24) ◽

pp. 4956-4971 ◽

Author(s):

Dmitri G. Fedorov

Keyword(s):

Molecular Orbital ◽

Decomposition Analysis ◽

Energy Decomposition Analysis ◽

Orbital Method ◽

Molecular Orbital Method ◽

Energy Decomposition ◽

Fragment Molecular Orbital ◽

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Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding

Journal of Computational Chemistry ◽

10.1002/jcc.24693 ◽

2017 ◽

Vol 38 (7) ◽

pp. 406-418 ◽

Author(s):

Yoshio Nishimoto ◽

Dmitri G. Fedorov

Keyword(s):

Molecular Orbital ◽

Density Functional ◽

Tight Binding ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

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Accuracy of the three-body fragment molecular orbital method applied to Møller-Plesset perturbation theory

Journal of Computational Chemistry ◽

10.1002/jcc.20645 ◽

2007 ◽

Vol 28 (9) ◽

pp. 1476-1484 ◽

Author(s):

Dmitri G. Fedorov ◽

Kazuya Ishimura ◽

Toyokazu Ishida ◽

Kazuo Kitaura ◽

Peter Pulay ◽

...

Keyword(s):

Perturbation Theory ◽

Molecular Orbital ◽

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 ◽

Author(s):

Michio Katouda

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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Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method

The Journal of Chemical Physics ◽

10.1063/1.4915068 ◽

2015 ◽

Vol 142 (12) ◽

pp. 124101 ◽

Keyword(s):

Density Functional Theory ◽

Molecular Orbital ◽

Density Functional ◽

Orbital Method ◽

Second Derivative ◽

Molecular Orbital Method ◽

Functional Theory ◽

Fragment Molecular Orbital ◽

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An Efficient Method to Evaluate Intermolecular Interaction Energies in Large Systems Using Overlapping Multicenter ONIOM and the Fragment Molecular Orbital Method

The Journal of Physical Chemistry Letters ◽

10.1021/jz3010688 ◽

2012 ◽

Vol 3 (18) ◽

pp. 2604-2610 ◽

Author(s):

Naoya Asada ◽

Dmitri G. Fedorov ◽

Kazuo Kitaura ◽

Isao Nakanishi ◽

Kenneth M. Merz

Keyword(s):

Intermolecular Interaction ◽

Molecular Orbital ◽

Efficient Method ◽

Orbital Method ◽

Interaction Energies ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

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Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems

The Journal of Chemical Physics ◽

10.1063/1.4870261 ◽

2014 ◽

Vol 140 (14) ◽

pp. 144101 ◽

Author(s):

Hiroya Nakata ◽

Dmitri G. Fedorov ◽

Satoshi Yokojima ◽

Kazuo Kitaura ◽

Minoru Sakurai ◽

...

Keyword(s):

Density Functional Theory ◽

Excited State ◽

Molecular Orbital ◽

Density Functional ◽

Orbital Method ◽

Molecular Orbital Method ◽

Functional Theory ◽

Fragment Molecular Orbital ◽

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The importance of three-body terms in the fragment molecular orbital method

The Journal of Chemical Physics ◽

10.1063/1.1687334 ◽

2004 ◽

Vol 120 (15) ◽

pp. 6832-6840 ◽

Author(s):

Dmitri G. Fedorov ◽

Kazuo Kitaura

Keyword(s):

Molecular Orbital ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

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Electronic excitation energy calculation by the fragment molecular orbital method with three-body effects

The Journal of Chemical Physics ◽

10.1063/1.3462247 ◽

2010 ◽

Vol 133 (4) ◽

pp. 044113 ◽

Author(s):

Mahito Chiba ◽

Tetsuya Koido

Keyword(s):

Excitation Energy ◽

Molecular Orbital ◽

Electronic Excitation ◽

Orbital Method ◽

Energy Calculation ◽

Electronic Excitation Energy ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

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Molecular Electrostatic Potential and Electron Density of Large Systems in Solution Computed with the Fragment Molecular Orbital Method

The Journal of Physical Chemistry A ◽

10.1021/acs.jpca.9b04936 ◽

2019 ◽

Vol 123 (29) ◽

pp. 6281-6290 ◽

Author(s):

Dmitri G. Fedorov ◽

Anton Brekhov ◽

Vladimir Mironov ◽

Yuri Alexeev

Keyword(s):

Electron Density ◽

Molecular Orbital ◽

Electrostatic Potential ◽

Molecular Electrostatic Potential ◽

Orbital Method ◽

Molecular Orbital Method ◽

Fragment Molecular Orbital ◽

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