๐”– Bobbio Scriptorium
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Core/valence partition and relativistic effects in effective potentials for transition metals

โœ Scribed by L. Fernandez Pacios; P. Gomez Calzada

Publisher
John Wiley and Sons
Year
1988
Tongue
English
Weight
567 KB
Volume
34
Category
Article
ISSN
0020-7608

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๐Ÿ“œ SIMILAR VOLUMES

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Modification of Ar-core effective potentials for first-row transition metals
โœ L. Fernandez Pacios ๐Ÿ“‚ Article ๐Ÿ“… 1990 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 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

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Generalized relativistic effective core potential: Gaussian expansions of potentials and pseudospinors for atoms Hg through Rn
โœ N. S. Mosyagin; A. V. Titov; Z. Latajka ๐Ÿ“‚ Article ๐Ÿ“… 1997 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 187 KB

The Gaussian expansions of the generalized relativistic effective core ## ลฝ . potential GRECP components are reported for elements Hg through Rn. The accuracy of the analytical GRECPs is estimated by calculations of atomic transition energies with the numerical one-configurational wave functions