Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model

Lara Ferrighi; Luca Frediani; Kenneth Ruud

doi:10.1063/1.3291026

Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model

J Chem Phys. 2010 Jan 14;132(2):024107. doi: 10.1063/1.3291026.

Authors

Lara Ferrighi¹, Luca Frediani, Kenneth Ruud

Affiliation

¹ Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Tromso, N-9037 Tromso, Norway.

PMID: 20095663
DOI: 10.1063/1.3291026

Abstract

The theory and an implementation of the solvent contribution to the cubic response function for the polarizable continuum model for multiconfigurational self-consistent field wave functions is presented. The excited-state polarizability of benzene, para-nitroaniline, and nitrobenzene has been obtained from the double residue of the cubic response function calculated in the presence of an acetonitrile and dioxane solvent. The calculated excited-state polarizabilities are compared to results obtained from the linear response function of the explicitly optimized excited states.