A study of the MBPT correlation corrections within the polarizable continuum model for solvation

Abstract

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