Natural Charge-Transfer Analysis: Eliminating Spurious Charge-Transfer States in Time-Dependent Density Functional Theory via Diabatization, with Application to Projection-Based Embedding.

Carter-Fenk, Kevin; Mundy, Christopher J; Herbert, John M

Carter-Fenk, Kevin; Mundy, Christopher J; Herbert, John M.

Afiliação

Carter-Fenk K; Department of Chemistry and Biochemistry, The Ohio State University, Columbus, Ohio 43210, United States.
Mundy CJ; Physical Science Division, Pacific Northwest National Laboratory, Richland, Washington 99352, United States.
Herbert JM; Department of Chemical Engineering, University of Washington, Seattle, Washington 98195, United States.

J Chem Theory Comput ; 17(7): 4195-4210, 2021 Jul 13.

Article em En | MEDLINE | ID: mdl-34189922

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Texto completo: 1 Bases de dados: MEDLINE Idioma: En Revista: J Chem Theory Comput Ano de publicação: 2021 Tipo de documento: Article País de afiliação: Estados Unidos

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