The escaped charge problem in solvation continuum models

Eric Cancès; Benedetta Mennucci

doi:10.1063/1.1401157

The escaped charge problem in solvation continuum models

Eric Cancès
, Benedetta Mennucci

Dipartimento di Chimica e Chimica Industriale
University of Pisa

Research output: Contribution to journal › Article › peer-review

48 Citations (Scopus)

Abstract

An argument to justify the use of the integration equation formalism (IEF) method to deal with the escaped charge is given. In particular, it is shown that the approximation of the reaction-field energy E_rρ_e1,ρ_e1 obtained by the IEF method is always an upper bound of the exact reaction-field energy. Additionally, a lower bound of the exact energy can also be computed with a low-additional computational effort.

Original language	English
Pages (from-to)	6130-6135
Number of pages	6
Journal	Journal of Chemical Physics
Volume	115
Issue number	13
DOIs	https://doi.org/10.1063/1.1401157
Publication status	Published - 1 Oct 2001

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The escaped charge problem in solvation continuum models

Abstract

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