Periodic density functional embedding theory for complete active space self-consistent field and configuration interaction calculations: Ground and excited states

Thorsten Klüner, Niranjan Govind, Yan Alexander Wang, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

112 Scopus citations

Abstract

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 languageEnglish (US)
Pages (from-to)42-54
Number of pages13
JournalJournal of Chemical Physics
Volume116
Issue number1
DOIs
StatePublished - Jan 1 2002
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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