Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM)

A summary of the outstanding characteristics of the polarizable continuum m odel (PCM), compared with other effective Hamiltonian methods to treat chem ical problems in solution, is accompanied with a more detailed exposition o f the computational features recently introduced for the calculation of mol ecular properties in solution. These features regard the analytical calcula tion of first and second derivatives of the free energy with respect to nuc lear 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 fre quency dependent), the local field corrections to hyperpolarizabilities, th e nuclear magnetic shielding, and the vibrational circular dichroism. Numer ical examples are reported in a companion study. (C) 1999 John Wiley & Sons , Inc.