DOI

A development of the RECP method for the case of transition and rare earth elements is suggested. New terms with projectors on the occupation numbers of d and f outermost shells respectively (which can be determined in SCF iterations) are added to the standard RECP operator and the corresponding "self-consistent" RECP terms are generated for atoms Cu, Ag and Au. Significant improvement is achieved in reproduction of atomic excitation energies as compared with the conventional shape-consistent RECP calculation.

Original languageEnglish
Pages (from-to)317-321
Number of pages5
JournalStructural Chemistry
Volume6
Issue number4-5
DOIs
StatePublished - Aug 1995
Externally publishedYes

    Scopus subject areas

  • Chemistry(all)
  • Structural Biology

    Research areas

  • electronic structure, Pseudopotentials, transition metals

ID: 11883596