Excited-state polarizabilities of solvated molecules using cubic response theory and the polarizable continuum model.
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.
Ferrighi
Lara
L
Department of Chemistry, Centre for Theoretical and Computational Chemistry, University of Tromso, N-9037 Tromso, Norway.
Frediani
Luca
L
Ruud
Kenneth
K