Universal reaction field model based on ab initio Hartree-Fock theory

Jiabo Li, Gregory D. Hawkins, Christopher J. Cramer, Donald G. Truhlar

Research output: Contribution to journalArticlepeer-review

105 Scopus citations

Abstract

We present a model for free energies of solvation based on Hartree-Fock self-consistent-reaction-field (SCRF) calculations for electrostatics combined with atomic surface tensions (AST) for deviations from bulk electrostatics in the first solvation shell, including cavity, dispersion, and solvent-structure contributions. The SCRF part combines an ab initio treatment of the solute with solute-solvent interactions modeled using class IV charges. The AST part is parameterized for both water and general organic solvents. Mean unsigned errors are 3.9 kcal/mol for 49 ions in water and 0.46 kcal/mol for 275 neutrals in 91 solvents.

Original languageEnglish (US)
Pages (from-to)293-298
Number of pages6
JournalChemical Physics Letters
Volume288
Issue number2-4
DOIs
StatePublished - May 22 1998

Bibliographical note

Funding Information:
The authors are grateful to Tianhai Zhu for helpful discussions. This work was supported in part by the National Science Foundation.

Copyright:
Copyright 2018 Elsevier B.V., All rights reserved.

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