Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method

Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method

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http://www.wikidata.org/entity/Q57976299
The effective fragment molecular orbital method for fragments connected by covalent bonds.Mapping enzymatic catalysis using the effective fragment molecular orbital method: towards all ab initio biochemistry.Communication: variational many-body expansion: accounting for exchange repulsion, charge delocalization, and dispersion in the fragment-based explicit polarization methodExploring chemistry with the fragment molecular orbital method.Electron-correlated fragment-molecular-orbital calculations for biomolecular and nano systems.Quantum mechanical calculation of nanomaterial-ligand interaction energies by molecular fractionation with conjugated caps method.Many-body expansion of the Fock matrix in the fragment molecular orbital method.Analytic second derivatives of the energy in the fragment molecular orbital method.Analytic second derivative of the energy for density functional theory based on the three-body fragment molecular orbital method.Fully analytic energy gradient in the fragment molecular orbital method.Unrestricted Hartree-Fock based on the fragment molecular orbital method: Energy and its analytic gradient
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Analytic gradient for the adaptive frozen orbital bond detachment in the fragment molecular orbital method

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http://www.wikidata.org/entity/Q57976299
description
im Juli 2009 veröffentlichter wissenschaftlicher Artikel
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wetenschappelijk artikel
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наукова стаття, опублікована в липні 2009
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name
Analytic gradient for the adap ...... gment molecular orbital method
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Analytic gradient for the adap ...... gment molecular orbital method
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type
label
Analytic gradient for the adap ...... gment molecular orbital method
@en
Analytic gradient for the adap ...... gment molecular orbital method
@nl
prefLabel
Analytic gradient for the adap ...... gment molecular orbital method
@en
Analytic gradient for the adap ...... gment molecular orbital method
@nl
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Analytic gradient for the adap ...... gment molecular orbital method
@en
P2093
P304
P31
P356
10.1016/J.CPLETT.2009.06.072
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P577