A summary of the outstanding characteristics of the polarizable continuum model ŽPCM., 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 for 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 Žwith the first complete code for second derivatives., the HartreeFock and KohnSham formulations for coupled perturbed calculations, the vibrational and electronic hyperpolarizabilities Žboth 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.
Medium Effects on the Properties of Chemical Systems: an Overview of Recent Reformulations in the Polarizable Continuum Model (PCM)
TOMASI, IACOPO;MENNUCCI, BENEDETTA
1999-01-01
Abstract
A summary of the outstanding characteristics of the polarizable continuum model ŽPCM., 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 for 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 Žwith the first complete code for second derivatives., the HartreeFock and KohnSham formulations for coupled perturbed calculations, the vibrational and electronic hyperpolarizabilities Žboth 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
