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Relativistic well-tempered gaussian basis sets

✍ Scribed by Osamu Matsuoka; Sigeru Huzinaga

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 374 KB
Volume: 140
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80488-8

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✦ Synopsis

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 the relativistic Hartree-Fock limit.

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Comment on “Segmented contractions of re

Comment on “Segmented contractions of relativistic Gaussian basis sets”

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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.