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Theoretical Chemistry Accounts

, Volume 107, Issue 2, pp 90–102 | Cite as

Implementation of solvent reaction fields for electronic structure

  • Daniel M. Chipman
  • Michel Dupuis
Regular article

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.

Key words: Solvent effects – Reaction field – Boundary element methods – Surface charge distributions – Surface dipole distributions 

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Copyright information

© Springer-Verlag Berlin Heidelberg 2002

Authors and Affiliations

  • Daniel M. Chipman
    • 1
  • Michel Dupuis
    • 2
  1. 1.Radiation Laboratory, University of Notre Dame, Notre Dame, IN 46556, USAUS
  2. 2.Pacific Northwest National Laboratory, EMSL/K1-83, Battelle Blvd, Richland, WA 99352, USAUS

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