Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach.

R, Improta; G, Scalmani; MJ, Frisch; V, Barone

doi:10.1063/1.2757168

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Toward effective and reliable fluorescence energies in solution by a new state specific polarizable continuum model time dependent density functional theory approach.

Published in The Journal of chemical physics • Aug 1, 2007

Authors:

Improta R

Scalmani G

Frisch MJ

Abstract

A state specific (SS) model for the inclusion of solvent effects in time dependent density functional theory (TD-DFT) computations of emission energies has been developed and coded in the framework of the so called polarizable continuum model (PCM). The new model allows for a rigorous and effective ...

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