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.
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry