Fully analytic energy gradient in the fragment molecular orbital method.
about
Explicit polarization: a quantum mechanical framework for developing next generation force fields.The effective fragment molecular orbital method for fragments connected by covalent bonds.Communication: variational many-body expansion: accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization methodA variational linear-scaling framework to build practical, efficient next-generation orbital-based quantum force fields.Exploring chemistry with the fragment molecular orbital method.Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.Quantum mechanical force fields for condensed phase molecular simulations.Implementation and benchmark of a long-range corrected functional in the density functional based tight-binding method.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.Practical quantum mechanics-based fragment methods for predicting molecular crystal properties.Understanding the many-body expansion for large systems. III. Critical role of four-body terms, counterpoise corrections, and cutoffs.Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation.Unrestricted density functional theory based on the fragment molecular orbital method for the ground and excited state calculations of large systems.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.Analytic gradient for second order Møller-Plesset perturbation theory with the polarizable continuum model based on the fragment molecular orbital method.Analytic energy gradient for second-order Møller-Plesset perturbation theory 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.Unrestricted Hartree-Fock based on the fragment molecular orbital method: Energy and its analytic gradient
P2860
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P2860
Fully analytic energy gradient in the fragment molecular orbital method.
description
2011 nî lūn-bûn
@nan
2011年の論文
@ja
2011年学术文章
@wuu
2011年学术文章
@zh
2011年学术文章
@zh-cn
2011年学术文章
@zh-hans
2011年学术文章
@zh-my
2011年学术文章
@zh-sg
2011年學術文章
@yue
2011年學術文章
@zh-hant
name
Fully analytic energy gradient in the fragment molecular orbital method.
@en
Fully analytic energy gradient in the fragment molecular orbital method.
@nl
type
label
Fully analytic energy gradient in the fragment molecular orbital method.
@en
Fully analytic energy gradient in the fragment molecular orbital method.
@nl
prefLabel
Fully analytic energy gradient in the fragment molecular orbital method.
@en
Fully analytic energy gradient in the fragment molecular orbital method.
@nl
P2093
P2860
P356
P1476
Fully analytic energy gradient in the fragment molecular orbital method.
@en
P2093
Dmitri G Fedorov
Kazuo Kitaura
Kurt Brorsen
Mark S Gordon
Takeshi Nagata
P2860
P304
P356
10.1063/1.3568010
P407
P577
2011-03-01T00:00:00Z