✦ LIBER ✦

Comments on relativistic basis sets

✍ Scribed by Hiroshi Tatewaki; Yuji Mochizuki

Book ID: 105885536
Publisher: Springer
Year: 2003
Tongue: English
Weight: 71 KB
Volume: 109
Category: Article
ISSN: 1432-2234
DOI: 10.1007/s00214-002-0412-4

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📜 SIMILAR VOLUMES

Comment on “Segmented contractions of re

Comment on “Segmented contractions of relativistic Gaussian basis sets”

✍ Yasuyuki Ishikawa 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 248 KB

Reply to Comment on “Segmented contracti

Reply to Comment on “Segmented contractions of relativistic Gaussian basis sets”

✍ Osamu Matsuoka 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 56 KB

It is pointed out that my arguments on the effects of contractions of the relativistic basis sets on the total energies are made in the sense of the absolute magnitude while Ishikawa's are made in the sense of the relative magnitude. Hence they do not contradict each other.

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

Systematic generation of relativistic ga

Systematic generation of relativistic gaussian basis sets

✍ Ján Micanko; Stanislav Biskupič; Martina Bittererová; Vladimír Kvasnička 📂 Article 📅 1999 🏛 Springer 🌐 English ⚖ 400 KB

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

Comment on “Comment on Dunning's correla

Comment on “Comment on Dunning's correlation-consistent basis sets”

✍ Ernest R. Davidson 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 244 KB

By using a general linear transformation of Dunning's contracted basis set, the contraction length can be reduced even more than noted in the Comment by Hashimoto et al. With GAUSSIAN 94, this results in a considerable savings in computer time. If one is willing to neglect small coefficients, even g