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Relativistic density functional theory using Gaussian basis sets

✍ Scribed by Quiney, H. M.; Belanzoni, P.

Book ID
120012726
Publisher
American Institute of Physics
Year
2002
Tongue
English
Weight
438 KB
Volume
117
Category
Article
ISSN
0021-9606

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πŸ“œ SIMILAR VOLUMES

Relativistic well-tempered gaussian basi
Relativistic well-tempered gaussian basis sets
✍ Osamu Matsuoka; Sigeru Huzinaga πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 374 KB

The effectiveness of well-tempered Gaussian basis sets has been tested for the atoms He-Ar, Ag, and Xe, It has been found that orbital exponents optimized through the well-tempered scheme for non-relativistic atoms can be carried over to relativistic calculations to produce wavefunctions close to th

Segmented contractions of relativistic G
Segmented contractions of relativistic Gaussian basis sets
✍ Osamu Matsuoka πŸ“‚ Article πŸ“… 1992 πŸ› Elsevier Science 🌐 English βš– 277 KB

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