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- W2895067903 abstract "A procedure, called generalized diabatic-at-construction (GDAC), is presented to transform adiabatic potential energy surfaces into a diabatic representation by generalized singular value decomposition. First, we use a set of localized, valence bond-like configuration state functions, called DAC, as the basis states. Then, the adiabatic ground and relevant excited states are determined using multistate density functional theory (MSDFT). GDAC differs in the opposite direction from traditional approaches based on adiabatic-to-diabatic transformation with certain property restraints. The method is illustrated with applications to a model first-order bond dissociation reaction of CH3OCH2Cl polarized by a solvent molecule, the ground- and first-excited-state potential energy surfaces near the minimum conical intersection for the ammonia dimer photodissociation, and the multiple avoided curve crossings in the dissociation of lithium hydride. The GDAC diabatization method may be useful for defining charge-localized states in studies of electron transfer and proton-coupled electron transfer reactions in proteins." @default.
- W2895067903 created "2018-10-12" @default.
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- W2895067903 date "2018-10-02" @default.
- W2895067903 modified "2023-09-24" @default.
- W2895067903 title "Diabatic States at Construction (DAC) through Generalized Singular Value Decomposition" @default.
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- W2895067903 cites W1995308330 @default.
- W2895067903 cites W1995348543 @default.
- W2895067903 cites W1995679992 @default.
- W2895067903 cites W1996035672 @default.
- W2895067903 cites W1997099468 @default.
- W2895067903 cites W1998435586 @default.
- W2895067903 cites W1998853075 @default.
- W2895067903 cites W200615860 @default.
- W2895067903 cites W2007388110 @default.
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- W2895067903 cites W2015941622 @default.
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- W2895067903 cites W2016325725 @default.
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- W2895067903 cites W2024524738 @default.
- W2895067903 cites W2026707066 @default.
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- W2895067903 doi "https://doi.org/10.1021/acs.jpclett.8b02472" @default.
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