A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution

Improta, Roberto; Barone, Vincenzo; Scalmani, Giovanni; J. Frisch, Michael

doi:10.1063/1.2222364

Public

A state-specific polarizable continuum model time dependent density functional theory method for excited state calculations in solution

Published in The Journal of Chemical Physics • Aug 2, 2006

Authors:

Roberto Improta

Vincenzo Barone

Giovanni Scalmani

Abstract

An effective state specific (SS) model for the inclusion of solvent effects in time dependent density functional theory (TD-DFT) computations of excited electronic states has been developed and coded in the framework of the so-called polarizable continuum model (PCM). Different relaxation time regim...

View

Paywalled

View Full Text

Generate AI Take for this paper

Highlights, strengths & weaknesses, commercial applications, and societal impact — written for this paper on demand.

Generate AI Take for this paper

Discussions