title: 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.
abstract: 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.
authors.affiliation: Gaussian, Inc., Wallingford, Connecticut 06492, USA. giovanni@gaussian.com
authors.forename: Giovanni
authors.initials: G
authors.lastname: Scalmani
authors.forename: Michael J
authors.initials: MJ
authors.lastname: Frisch
authors.forename: Benedetta
authors.initials: B
authors.lastname: Mennucci
authors.forename: Jacopo
authors.initials: J
authors.lastname: Tomasi
authors.forename: Roberto
authors.initials: R
authors.lastname: Cammi
authors.forename: Vincenzo
authors.initials: V
authors.lastname: Barone