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Prolapses in four-component relativistic Gaussian basis sets

✍ Scribed by Hiroshi Tatewaki; Toshikatsu Koga; Yuji Mochizuki

Book ID
104108192
Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
184 KB
Volume
375
Category
Article
ISSN
0009-2614

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✦ Synopsis

The prolapse problem in the four-component relativistic Gaussian basis sets, recently developed by Koga, Tatewaki, and Matsuoka for the atoms 1 H through 103 Lr, is discussed. Deficiency in the number of s ΓΎ basis functions is pointed out for the atoms in the fourth and higher periods. A small prolapse is detected in the p Γ€ symmetry of the sixth and seventh period atoms. However, no problem is found for the remaining five symmetries.

πŸ“œ SIMILAR VOLUMES

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✍ Osamu Matsuoka; Sigeru Huzinaga πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 374 KB

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Dirac-Fock-Roothaan calculations have been performed using various sizes of contractions of Gaussian basis sets for iodine (Z= 53 ) and gold (Z= 79). The results show that contractions of large exponent bases of s and p symmetry species have large effects on the total energies and the orbital energi