Geometries and properties of excited states in the gas phase and in solution: theory and application of a time-dependent density functional theory polarizable continuum model.
In this paper we present the theory and implementation of analytic derivatives of time-dependent density functional theory (TDDFT) excited states energies, both in vacuo and including solvent effects by means of the polarizable continuum model. The method is applied to two case studies: p-nitroaniline and 4-(dimethyl)aminobenzonitrile. For both molecules PCM-TDDFT is shown to be successful in supporting the analysis of experimental data with useful insights for a better understanding of photophysical and photochemical pathways in solution.
Scalmani
Giovanni
G
Gaussian, Inc., Wallingford, Connecticut 06492, USA. giovanni@gaussian.com
Frisch
Michael J
MJ
Mennucci
Benedetta
B
Tomasi
Jacopo
J
Cammi
Roberto
R
Barone
Vincenzo
V