Excited state properties through cubic response theory: polarizabilities of benzene and naphthalene

Abstract

We illustrate the possibility to characterize excited state properties by means of cubic response theory calculations applied to ground state wavefunctions. The properties obtained from double residues of cubic response functions determined for multi- or single-configurational self-consistent field reference states can characterize properties for the whole manifold of excited states, but are in practice limited to states isolated in energy. Calculations on benzene and naphthalene indicate that this is a favorable option for the lower well-separated excited states. The gas phase polarizability of the 1 1B 3u excited state of naphthalene is well reproduced by ground state cubic response theory, actually better than by separate state linear response function calculations.