Double hybrids and time-dependent density functional theory: An implementation and benchmark on charge transfer excited states.

Ottochian, Alistar; Morgillo, Carmela; Ciofini, Ilaria; Frisch, Michael J; Scalmani, Giovanni; Adamo, Carlo

Ottochian, Alistar; Morgillo, Carmela; Ciofini, Ilaria; Frisch, Michael J; Scalmani, Giovanni; Adamo, Carlo.

Afiliación

Ottochian A; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences, Paris, France.
Morgillo C; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences, Paris, France.
Ciofini I; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences, Paris, France.
Frisch MJ; Gaussian, Inc., Wallingford, Connecticut.
Scalmani G; Gaussian, Inc., Wallingford, Connecticut.
Adamo C; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences, Paris, France.

J Comput Chem ; 41(13): 1242-1251, 2020 May 15.

Article en En | MEDLINE | ID: mdl-32073175

Palabras clave

DFT; TD-DFT; charge transfer excitations; double hybrids

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Idioma: En Revista: J Comput Chem Asunto de la revista: QUIMICA Año: 2020 Tipo del documento: Article País de afiliación: Francia

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