A multiconfigurational self-consistent reaction field (MCSCRF) method is presented. This method models the situation where a molecule is in a dielectric film (or no dielectric film) on a metallic surface. This is the first method that enables a correlated electronic structure investigation of heterogeneously solvated molecules including both the bulk of the metal and the solvent.
|Original language||English (US)|
|Number of pages||12|
|Journal||Journal of Chemical Physics|
|State||Published - Aug 22 2001|
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry