Analytical Gradients for Nuclear-Electronic Orbital Time-Dependent Density Functional Theory: Excited-State Geometry Optimizations and Adiabatic Excitation Energies.

Tao, Zhen; Roy, Saswata; Schneider, Patrick E; Pavosevic, Fabijan; Hammes-Schiffer, Sharon

Tao, Zhen; Roy, Saswata; Schneider, Patrick E; Pavosevic, Fabijan; Hammes-Schiffer, Sharon.

Afiliação

Tao Z; Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520, United States.
Roy S; Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520, United States.
Schneider PE; Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520, United States.
Pavosevic F; Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520, United States.
Hammes-Schiffer S; Department of Chemistry, Yale University, 225 Prospect Street, New Haven, Connecticut 06520, United States.

J Chem Theory Comput ; 17(8): 5110-5122, 2021 Aug 10.

Article em En | MEDLINE | ID: mdl-34260237

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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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