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Systematic generation of relativistic gaussian basis sets

✍ Scribed by Ján Micanko; Stanislav Biskupič; Martina Bittererová; Vladimír Kvasnička

Book ID
110404745
Publisher
Springer
Year
1999
Tongue
English
Weight
400 KB
Volume
49
Category
Article
ISSN
0011-4626

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📜 SIMILAR VOLUMES

Relativistic well-tempered gaussian basi
Relativistic well-tempered gaussian basis sets
✍ Osamu Matsuoka; Sigeru Huzinaga 📂 Article 📅 1987 🏛 Elsevier Science 🌐 English ⚖ 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 📂 Article 📅 1992 🏛 Elsevier Science 🌐 English ⚖ 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

Prolapses in four-component relativistic
Prolapses in four-component relativistic Gaussian basis sets
✍ Hiroshi Tatewaki; Toshikatsu Koga; Yuji Mochizuki 📂 Article 📅 2003 🏛 Elsevier Science 🌐 English ⚖ 184 KB

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 þ basis functions is pointed out for the atoms in the fourth and higher periods. A small prola