Medium Effects on the Properties of Chemical Systems: An Overview of Recent Formulations in the Polarizable Continuum Model (PCM)

摘要

A summary of the outstanding characteristics of the polarizable continuum model (PCM), compared with other effective Hamiltonian methods to treat chemical problems in solution, is accompanied with a more detailed exposition of the computational features recently introduced of the calculation of molecular properties in solution. These features regard the analytical calculation of first and second derivatives of the free energy with respect to nuclear coordinates (with the first complete code for second derivatives), the Hartree-Fock and Kohn-Sham formulations for coupled perturbed calculations, the vibrational and electronic hyperpolarizabilities (both static and frequency dependent), the local field corrections to hyperpolarizabilities, the nuclear magnetic shielding, and the vibrational circular dichroism. Numerical examples are reported in a companion study.