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Extended gaussian-type valence basis sets for calculations involving non-empirical core pseudopotentials

✍ Scribed by Bouteiller, Y.; Mijoule, C.; Nizam, M.; Barthelat, J.C.; Daudey, J.P.; Pelissier, M.; Silvi, B.


Book ID
118257477
Publisher
Taylor and Francis Group
Year
1988
Tongue
English
Weight
698 KB
Volume
65
Category
Article
ISSN
0026-8976

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A small gaussian basis set for non-empir
✍ Bernd M. Rode πŸ“‚ Article πŸ“… 1974 πŸ› Elsevier Science 🌐 English βš– 433 KB

A small gaussian lobe basis is given for MO SCF calculations on iodine compounds within reasonable computing times. The reliability of the calculations is tested by a comparison of the calculated with the experimental X-ray fluorescence spectrum of iodine. The agreement of both, as well as the corre