Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method.
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The effective fragment molecular orbital method for fragments connected by covalent bonds.Exploring chemistry with the fragment molecular orbital method.Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.An effective energy gradient expression for divide-and-conquer second-order Møller-Plesset perturbation theory.Analytical gradients for tensor hyper-contracted MP2 and SOS-MP2 on graphical processing units.Analytic second derivatives of the energy in the fragment molecular orbital method.Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method.The divide–expand–consolidate MP2 scheme goes massively parallelMP2 energy and density for large molecular systems with internal error control using the Divide-Expand-Consolidate schemeUnrestricted Hartree-Fock based on the fragment molecular orbital method: Energy and its analytic gradient
P2860
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P2860
Analytic energy gradient for second-order Møller-Plesset perturbation theory based on the fragment molecular orbital method.
description
2011 nî lūn-bûn
@nan
2011年の論文
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2011年学术文章
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2011年学术文章
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2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
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@zh-sg
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2011年學術文章
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name
Analytic energy gradient for s ...... ment molecular orbital method.
@en
Analytic energy gradient for s ...... ment molecular orbital method.
@nl
type
label
Analytic energy gradient for s ...... ment molecular orbital method.
@en
Analytic energy gradient for s ...... ment molecular orbital method.
@nl
prefLabel
Analytic energy gradient for s ...... ment molecular orbital method.
@en
Analytic energy gradient for s ...... ment molecular orbital method.
@nl
P2093
P2860
P356
P1476
Analytic energy gradient for s ...... ment molecular orbital method.
@en
P2093
Dmitri G Fedorov
Kazuo Kitaura
Kazuya Ishimura
Takeshi Nagata
P2860
P304
P356
10.1063/1.3611020
P407
P577
2011-07-01T00:00:00Z