Violation of Hund's rule in molecules: Predicting the excited-state energy inversion by TD-DFT with double-hybrid methods.

Sancho-García, J C; Brémond, E; Ricci, G; Pérez-Jiménez, A J; Olivier, Y; Adamo, C

Sancho-García, J C; Brémond, E; Ricci, G; Pérez-Jiménez, A J; Olivier, Y; Adamo, C.

Afiliación

Sancho-García JC; Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain.
Brémond E; Université de Paris, ITODYS, CNRS, F-75006 Paris, France.
Ricci G; Laboratory for Computational Modeling of Functional Materials, Namur Institute of Structured Matter, Université de Namur, Rue de Bruxelles, B-5000 Namur, Belgium.
Pérez-Jiménez AJ; Department of Physical Chemistry, University of Alicante, E-03080 Alicante, Spain.
Olivier Y; Laboratory for Computational Modeling of Functional Materials, Namur Institute of Structured Matter, Université de Namur, Rue de Bruxelles, B-5000 Namur, Belgium.
Adamo C; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences (i-CLeHS), FRE 2027, F-75005 Paris, France.

J Chem Phys ; 156(3): 034105, 2022 Jan 21.

Article en En | MEDLINE | ID: mdl-35065561

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Texto completo: 1 Colección: 01-internacional Banco de datos: MEDLINE Tipo de estudio: Prognostic_studies / Risk_factors_studies Idioma: En Revista: J Chem Phys Año: 2022 Tipo del documento: Article País de afiliación: España

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