Analytic energy gradients for constrained DFT-configuration interaction.
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General technique for analytical derivatives of post-projected Hartree-Fock.Introducing the mean field approximation to CDFT/MMpol method: Statistically converged equilibrium and nonequilibrium free energy calculation for electron transfer reactions in condensed phases.Optimization of constrained density functional theory
P2860
Analytic energy gradients for constrained DFT-configuration interaction.
description
2014 nî lūn-bûn
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2014年の論文
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2014年論文
@yue
2014年論文
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2014年論文
@zh-hk
2014年論文
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2014年論文
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2014年论文
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2014年论文
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2014年论文
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name
Analytic energy gradients for constrained DFT-configuration interaction.
@en
Analytic energy gradients for constrained DFT-configuration interaction.
@nl
type
label
Analytic energy gradients for constrained DFT-configuration interaction.
@en
Analytic energy gradients for constrained DFT-configuration interaction.
@nl
prefLabel
Analytic energy gradients for constrained DFT-configuration interaction.
@en
Analytic energy gradients for constrained DFT-configuration interaction.
@nl
P2093
P2860
P356
P1476
Analytic energy gradients for constrained DFT-configuration interaction.
@en
P2093
Benjamin Kaduk
Takashi Tsuchimochi
Troy Van Voorhis
P2860
P304
P356
10.1063/1.4862497
P407
P577
2014-05-01T00:00:00Z