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.

Язык оригиналаанглийский
Страницы (с-по)2239-2247
Число страниц9
ЖурналPhysical Review A
Том50
Номер выпуска3
DOI
СостояниеОпубликовано - 1994
Опубликовано для внешнего пользованияДа

    Предметные области Scopus

  • Физика и астрономия (все)
  • Атомная и молекулярная физика и оптика

ID: 11883747