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

Giovanni Scalmani; Michael J Frisch; Benedetta Mennucci; Jacopo Tomasi; Roberto Cammi; Vincenzo Barone

doi:10.1063/1.2173258

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

J Chem Phys. 2006 Mar 7;124(9):94107. doi: 10.1063/1.2173258.

Authors

Giovanni Scalmani¹, Michael J Frisch, Benedetta Mennucci, Jacopo Tomasi, Roberto Cammi, Vincenzo Barone

Affiliation

¹ Gaussian, Inc., Wallingford, Connecticut 06492, USA. [email protected]

PMID: 16526845
DOI: 10.1063/1.2173258

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.