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-dimethylaminobenzonitrile. 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.

Geometries and Properties of Excited States in the Gas Phase and in Solution. Theory and Application of a Time-Dependent DFT Polarizable Continuum Model

MENNUCCI, BENEDETTA;TOMASI, IACOPO;
2006-01-01

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-dimethylaminobenzonitrile. 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.
2006
G., Scalmani; M. J., Frisch; Mennucci, Benedetta; Tomasi, Iacopo; R., Cammi; V., Barone
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11568/203137
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