Assessment of long-range corrected functionals performance for n-->pi* transitions in organic dyes.
The first n-->pi* transitions of 18 nitroso and 16 thiocarbonyl dyes have been computed by time-dependent density functional theory (TD-DFT) using pure as well as global and range-separated hybrid functionals. It turns out that the accuracy of all hybrids is relatively similar, i.e., the inclusion of a growing fraction of exact exchange does neither worsen nor improve significantly the raw TD-DFT estimations. However, after a simple linear regression, it appears that the range-separated hybrids provide a better accuracy than global hybrids.
Jacquemin
Denis
D
Laboratoire de Chimie Théorique Appliquée, Groupe de Chimie-Physique Théorique et Structurale, Facultés Universitaires Notre-Dame de la Paix, Rue de Bruxelles 61, B-5000 Namur, Belgium. denis.jacquemin@fundp.ac.be
Perpète
Eric A
EA
Vydrov
Oleg A
OA
Scuseria
Gustavo E
GE
Adamo
Carlo
C