J. Tomasi et al., Medium effects on the properties of chemical systems: An overview of recent formulations in the polarizable continuum model (PCM), INT J QUANT, 75(4-5), 1999, pp. 783-803
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.