Assessing challenging intra- and inter-molecular charge-transfer excitations energies with double-hybrid density functionals.

Brémond, Éric; Ottochian, Alistar; Pérez-Jiménez, Ángel José; Ciofini, Ilaria; Scalmani, Giovanni; Frisch, Michael J; Sancho-García, Juan Carlos; Adamo, Carlo.

Afiliação

Brémond É; Université de Paris, ITODYS, CNRS, Paris, F-75006, France.
Ottochian A; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences (i-CLeHS, Paris, France.
Pérez-Jiménez ÁJ; Department of Physical Chemistry, University of Alicante, Alicante, ES-03690, Spain.
Ciofini I; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences (i-CLeHS, Paris, France.
Scalmani G; Gaussian, Inc., Wallingford, Connecticut, USA.
Frisch MJ; Gaussian, Inc., Wallingford, Connecticut, USA.
Sancho-García JC; Department of Physical Chemistry, University of Alicante, Alicante, ES-03690, Spain.
Adamo C; Chimie ParisTech, PSL Research University, CNRS, Institute of Chemistry for Life and Health Sciences (i-CLeHS, Paris, France.

J Comput Chem ; 42(14): 970-981, 2021 05 30.

Article em En | MEDLINE | ID: mdl-33748983