OPTIMIZED ATOMIC RADII FOR QUANTUM DIELECTRIC CONTINUUM SOLVATION MODELS

We present an optimized set of atomic radii for H, C, N, O, F, P, S an d Cl, which can be used in quantum dielectric continuum calculations. These atomic radii yield differences in hydration energies with experi mental data of about 1 kcal/mol for neutral molecules, 2 kcal/mol for cations and 2-5 kcal/mol for anions at the Hartree-Fock, second order Moller-Plesset perturbation, and various non-local density functional theories within the framework of the generalized conductor-like screen ing model. Almost the same accuracy was also found when these radii we re used with the polarizable continuum model (PCM). The accuracy of th e recently proprosed self-consistent isodensity PCM model is also disc ussed.