ANALYTICAL DERIVATIVES FOR MOLECULAR SOLUTES .1. HARTREE-FOCK ENERGY FIRST DERIVATIVES WITH RESPECT TO EXTERNAL PARAMETERS IN THE POLARIZABLE CONTINUUM MODEL

Analytical expressions for the derivatives of the free energy of solut ion of molecular solutes with respect to the dielectric constant and t o a parameter defining the size of the cavity are here presented. Thes e derivatives refer to a version of the model that describes solutes a t ab initio Hartree-Fock level (as well as at the classical level) pla ced within a cavity reproducing the molecular-shape. Attention is paid to the appropriate description of the boundary conditions which deter mine the integral value of the apparent charge spread on the cavity su rface.