How are the charge transfer descriptors affected by the quality of the underpinning electronic density?

Federica Maschietto (1) , Marco Campetella (1) , Michael Frisch (2) , Giovanni Scalmani (2) , Carlo Adamo (1) , Ilaria Ciofini (1)

1 ENSCP - Ecole Nationale Supérieure de Chimie de Paris - Chimie ParisTech-PSL
2 Gaussian, Inc.

Domaines: Chimie; Chimie théorique et/ou physique

Federica Maschietto, Marco Campetella, Michael Frisch, Giovanni Scalmani, Carlo Adamo, et al.. How are the charge transfer descriptors affected by the quality of the underpinning electronic density?. Journal of Computational Chemistry, 2018, 39 (12), pp.735-742. ⟨10.1002/jcc.25144⟩. ⟨hal-02234404⟩