Unveiling Solvents Effect on Excited-State Polarizabilities with the Corrected Linear-Response Model

Aiming to assess the environmental effects on the dipole moments and polarizabilities of electronically excited-states, we have applied a combined Polarizable Continuum Model/Time-Dependent Density Functional Theory (PCM/TD-DFT) approach on six representative chromophores. For the first time, we compare polarizabilities obtained with gas phase, linear-response and corrected linear response continuum models and we also investigate the relative importance of direct (electronic) and indirect (geometric) environmental contributions for these properties. It is shown that the solvent effects on excited-state polarizabilities tend to be large and can often, but not always, be captured with the computationally efficient linear-response formalism.