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

✍ Scribed by Jacopo Tomasi; Roberto Cammi; Benedetta Mennucci

• Publisher: John Wiley and Sons
• Year: 1999
• Tongue: English
• Weight: 272 KB
• Volume: 75
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/(sici)1097-461x(1999)75:4/5<783::aid-qua44>3.0.co;2-g

✦ Synopsis

A summary of the outstanding characteristics of the polarizable Ž . 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 for the calculation of molecular properties in solution. These features regard the analytical calculation of first and second derivatives Ž 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 Ž 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.