Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.
about
Mapping enzymatic catalysis using the effective fragment molecular orbital method: towards all ab initio biochemistry.Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+.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.Many-body expansion of the Fock matrix in the fragment molecular orbital method.Open-shell pair interaction energy decomposition analysis (PIEDA): formulation and application to the hydrogen abstraction in tripeptides.Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding.Analytic second derivatives of the energy in the fragment molecular orbital method.Comparison of hydration behavior and conformational preferences of the Trp-cage mini-protein in different rigid-body water models.Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method.Unrestricted Hartree-Fock based on the fragment molecular orbital method: Energy and its analytic gradient
P2860
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P2860
Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.
description
2012 nî lūn-bûn
@nan
2012年の論文
@ja
2012年学术文章
@wuu
2012年学术文章
@zh
2012年学术文章
@zh-cn
2012年学术文章
@zh-hans
2012年学术文章
@zh-my
2012年学术文章
@zh-sg
2012年學術文章
@yue
2012年學術文章
@zh-hant
name
Analytic gradient for second o ...... ment molecular orbital method.
@en
Analytic gradient for second o ...... ment molecular orbital method.
@nl
type
label
Analytic gradient for second o ...... ment molecular orbital method.
@en
Analytic gradient for second o ...... ment molecular orbital method.
@nl
prefLabel
Analytic gradient for second o ...... ment molecular orbital method.
@en
Analytic gradient for second o ...... ment molecular orbital method.
@nl
P2093
P2860
P356
P1476
Analytic gradient for second o ...... ment molecular orbital method.
@en
P2093
Dmitri G Fedorov
Kazuo Kitaura
Takeshi Nagata
P2860
P304
P356
10.1063/1.4714601
P407
P577
2012-05-01T00:00:00Z