Implementation of solvent reaction fields for electronic structure

Daniel M. Chipman, Michel Dupuis

Research output: Contribution to journalArticle

40 Citations (Scopus)

Abstract

Methods are described to incorporate solvent reaction field effects into solute electronic structure calculations. Included are several old and new approaches based on approximate solutions of Poisson's equation through boundary element methods, wherein the solutions are represented in terms of certain apparent surface charge or apparent surface dipole distributions. Practical algorithms to set up and solve the requisite equations are described and implemented in a new general reaction field computer program. Illustrative computational results are presented to show the performance of the program.

Original languageEnglish
Pages (from-to)90-102
Number of pages13
JournalTheoretical Chemistry Accounts
Volume107
Issue number2
DOIs
Publication statusPublished - 2002

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Poisson equation
Surface charge
Boundary element method
Electronic structure
Computer program listings
electronic structure
boundary element method
solutes
dipoles
computer programs

Keywords

  • Boundary element methods
  • Reaction field
  • Solvent effects
  • Surface charge distributions
  • Surface dipole distributions

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Implementation of solvent reaction fields for electronic structure. / Chipman, Daniel M.; Dupuis, Michel.

In: Theoretical Chemistry Accounts, Vol. 107, No. 2, 2002, p. 90-102.

Research output: Contribution to journalArticle

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