DOI

A scheme of generation of the generalized effective-core potential (generalized ECP) is described. Both valence and outermost core pseudo-orbitals are included in the generalized ECP construction scheme. Effective potentials have been generated for the atoms Xe, Pd, and Ag. The potentials and pseudo-orbitals are presented as linear combinations of Gaussians. Significant improvement (about 10 times) as compared with the standard ECP approach for reproduction of transition energies from all-electron calculations is demonstrated for transitions between the states with different configuration structures.

Original languageEnglish
Pages (from-to)2239-2247
Number of pages9
JournalPhysical Review A
Volume50
Issue number3
DOIs
StatePublished - 1994
Externally publishedYes

    Scopus subject areas

  • Physics and Astronomy(all)
  • Atomic and Molecular Physics, and Optics

ID: 11883747