CASSCF and CI calculations were performed on clusters embedded in an extended environment that has been treated at the DFT level using periodic slab models. Focus was on the adsorbate/substrate system, CO/Pd(111). In this application, it was found that the model systematically reduces the error in DFT calculations locally for ground states and it accurately calculated localized excited states in a periodically infinite condensed phase.
|Original language||English (US)|
|Number of pages||13|
|Journal||Journal of Chemical Physics|
|State||Published - Jan 1 2002|
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry