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

✍ Scribed by Osamu Matsuoka

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
56 KB
Volume
212
Category
Article
ISSN
0009-2614

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✦ Synopsis

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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✍ 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

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The disadvantages of using Gaussian funcrions (GTOs) in SCF eleerronic su-ucIurc calculations are well known. The difricultics associated with Gaussians arc likely IO be more scvcrc-in relalivistic Dirac-Foek calculations. Relnlivistic eKee~ are impormm Tar core elcewms. whereas GTOs give a poor des