A STUDY OF THE MBPT CORRELATION CORRECTIONS WITHIN THE POLARIZABLE CONTINUUM MODEL FOR SOLVATION

Calculations are presented using a version of the polarizable continuu m model (PCM) for solvation that includes electron correlation in the representation of the solute through MBPT methods. The calculations ar e performed on a set of representative neutral compounds in water. Att ention is paid to the convergence properties of the perturbation serie s and to the differences between the PTE (energy-only corrections) and PTED (energy+density matrix corrections) approaches. Comparison is al so made with experimental data, Hartree-Fock and density functional ca lculations on the same set of molecules.