The implementation of density functional theory within the polarizable continuum model for solvation

Abstract

The implementation of density functional theory within the polarizable continuum model for solvation is reported. Test calculations are performed on a set of representative compounds and the resulting free energies of hydration, Δ G hydr are compared with experimental data and Hartree-Fock calculations. Two gradient-corrected functionals are considered and are found to assure an improved description of the solute-solvent electrostatic interactions with respect to the Hartree-Fock results. The mean square root deviation of the Δ G hydr values with respect to experimental values is found to be only 0.78 kcal mol (respectively 0.77 kcal mol ) utilizing the Becke functional for exchange and the Perdew functional (respectively the Lee-Yang-Parr functional) for correlation, whereas it is 1.97 kcal mol at the Hartree-Fock level.