Polarizable continuum model

Benedetta Mennucci

doi:10.1002/wcms.1086

journal article Jan 17, 2012

Polarizable continuum model

Benedetta Mennucci

WIREs Computational Molecular Science Vol. 2 No. 3 pp. 386-404 · Wiley

View at Publisher Save 10.1002/wcms.1086

Abstract

AbstractThe 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.This article is categorized under:

Electronic Structure Theory > Ab Initio Electronic Structure Methods

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Details

Published: Jan 17, 2012
Vol/Issue: 2(3)
Pages: 386-404
License: View

Authors

B

Benedetta Mennucci

Dipartimento di Chimica e Chimica Industriale, Università di Pisa, Via Risorgimento 35, 56126 Pisa, Italy, and Dipartimento di Chimica, Università di Parma, Viale delle Scienze 17/A, 43100 Parma, Italy

Cite This Article

Benedetta Mennucci (2012). Polarizable continuum model. WIREs Computational Molecular Science, 2(3), 386-404. https://doi.org/10.1002/wcms.1086

Polarizable continuum model

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