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Effective core potential parameters for first- and second-row atoms

✍ Scribed by Pettersson, Lars G. M.; Wahlgren, Ulf; Gropen, Odd


Book ID
120088124
Publisher
American Institute of Physics
Year
1987
Tongue
English
Weight
843 KB
Volume
86
Category
Article
ISSN
0021-9606

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Modification of Ar-core effective potent
✍ L. Fernandez Pacios πŸ“‚ Article πŸ“… 1990 πŸ› Elsevier Science 🌐 English βš– 359 KB

Effective core potentials (ECPs) for first-row transition metals, constructed by including only 4s and 3d electrons in the valence space (Ar-core), show large errors in excitation energies. The origin of these errors and the influence of the electronic configurations taken as the starting point to g