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 language | English |
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Pages (from-to) | 2239-2247 |
Number of pages | 9 |
Journal | Physical Review A |
Volume | 50 |
Issue number | 3 |
DOIs | |
State | Published - 1994 |
Externally published | Yes |
ID: 11883747