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All-Electron Scalar Relativistic Basis Sets for Third-Row Transition Metal Atoms

✍ Scribed by Pantazis, Dimitrios A.; Chen, Xian-Yang; Landis, Clark R.; Neese, Frank


Book ID
121437553
Publisher
American Chemical Society
Year
2008
Tongue
English
Weight
240 KB
Volume
4
Category
Article
ISSN
1549-9618

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Basis set quality versus size II. Approx
✍ Knut Faegri Jr.; Gil Biran πŸ“‚ Article πŸ“… 1989 πŸ› John Wiley and Sons 🌐 English βš– 708 KB

Basis sets ranging in size from (16, 10, 7) to (20, 14,11) have been derived for the atoms Y-Cd. Separate sets represent the energy optimized wave functions for each of the s2dn, sldntl, and sodn+' configurations. The energies from the largest sets are within 3 mhartrees of the values obtained in nu