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Segmented contractions of relativistic Gaussian basis sets

✍ Scribed by Osamu Matsuoka

Publisher: Elsevier Science
Year: 1992
Tongue: English
Weight: 277 KB
Volume: 195
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(92)86133-3

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✦ Synopsis

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 energies. A procedure for forming contracted basis sets for use in relativistic calculations is suggested.

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Comment on “Segmented contractions of relativistic Gaussian basis sets”

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

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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.

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