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.File in questo prodotto:
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