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. 2006 Mar 7;124(9):94107.
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

Giovanni Scalmani  1 , Michael J Frisch, Benedetta Mennucci, Jacopo Tomasi, Roberto Cammi, Vincenzo Barone
Affiliations

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 et al. J Chem Phys. .

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.

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