Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
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 оригинала | английский |
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Страницы (с-по) | 2239-2247 |
Число страниц | 9 |
Журнал | Physical Review A |
Том | 50 |
Номер выпуска | 3 |
DOI | |
Состояние | Опубликовано - 1994 |
Опубликовано для внешнего пользования | Да |
ID: 11883747