On the effect of Pauli repulsion and dispersion on static molecular polarizabilities and hyperpolarizabilities in solution

A study of the effect of repulsion and dispersion solute–solvent interactions on solute (hyper)polarizabilities is reported. The calculations have been performed within the polarizable continuum model and include the electrostatic contribution. The results show a negligible effect due to dispersion while for repulsion a substantial effect, especially on the second hyperpolarizabilities, has been found.