Polarizable continuum model
Article first published online: 17 JAN 2012
Copyright © 2012 John Wiley & Sons, Ltd.
Wiley Interdisciplinary Reviews: Computational Molecular Science
Volume 2, Issue 3, pages 386–404, May/June 2012
How to Cite
Mennucci, B. (2012), Polarizable continuum model. WIREs Comput Mol Sci, 2: 386–404. doi: 10.1002/wcms.1086
- Issue published online: 18 APR 2012
- Article first published online: 17 JAN 2012
The polarizable continuum model (PCM) is a computational method originally formulated 30 years ago but still today it represents one of the most successful examples among continuum solvation models. Such a success is mainly because of the continuous improvements, both in terms of computational efficiency and generality, made by all the people involved in the PCM project. The result of these efforts is that nowadays, PCM, with all its different variants, is the default choice in many computational codes to couple a quantum–mechanical (QM) description of a molecular system with a continuum description of the environment. In this review, a brief presentation of the main methodological and computational aspects of the method will be given together with an analysis of strengths and critical issues of its coupling with different QM methods. Finally, some examples of applications will be presented and discussed to show the potentialities of PCM in describing the effects of environments of increasing complexity. © 2012 John Wiley & Sons, Ltd.