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 language | English |
|---|---|
| Pages (from-to) | 90-102 |
| Number of pages | 13 |
| Journal | Theoretical Chemistry Accounts |
| Volume | 107 |
| Issue number | 2 |
| DOIs | |
| Publication status | Published - Dec 1 2002 |
Keywords
- Boundary element methods
- Reaction field
- Solvent effects
- Surface charge distributions
- Surface dipole distributions
ASJC Scopus subject areas
- Physical and Theoretical Chemistry
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Cite this
Chipman, D. M., & Dupuis, M. (2002). Implementation of solvent reaction fields for electronic structure. Theoretical Chemistry Accounts, 107(2), 90-102. https://doi.org/10.1007/s00214-001-0303-0