Generalized effective-core-potential method: Potentials for the atoms Xe, Pd, and Ag
- 1 September 1994
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review A
- Vol. 50 (3) , 2239-2247
- https://doi.org/10.1103/physreva.50.2239
Abstract
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.Keywords
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