Selected features of the polarizable continuum model for the representation of solvation

The characteristics of a computational method addressing the description of solvent effects are here presented in a concise way, by selecting for the presentation a topic of large interest, i.e., the electronic, electric, and magnetic properties of molecules. The selection of these properties imposes a choice on the computational methods. They must be of quantum ab initio nature, and possibly treated at a high level of the quantum theory. In such a framework, continuum models are more adequate than the alternative models based on a discrete description of the solvent, because of the high computational cost associated with discrete models coupled to high quantum mechanics levels. © 2011 John Wiley & Sons, Ltd. WIREs Comput Mol Sci 2011 1 855–867 DOI: 10.1002/wcms.54 This article is categorized under: Molecular and Statistical Mechanics > Molecular Interactions