Incorporation of solvent effects into density functional predictions of molecular polarizabilities and hyperpolarizabilities

A study of the effect of the field, the basis set, the functional, and the cavity size on molecular polarizabilities and hyperpolarizabilities of substituted benzenes in liquid or solution is reported. The calculations have been performed using the density functional theory (DFT) within the conductor-like screening model (COSMO). The optimized computational parameters are adopted to calculate molecular polarizabilities and hyperpolarizabilities of substituted benzenes in liquid or solution. The results show good agreement with the experimental values. From comparison of the different theoretical results, it is found that at the same theoretical level, the selection of the different solvation models may play an important role in the calculations of molecular solvation polarizability, and using the same solvation model, the effects of the different theoretical methods are relatively small. (C) 2002 John Wiley Sons, Inc.