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Comment on “Segmented contractions of relativistic Gaussian basis sets”

✍ Scribed by Yasuyuki Ishikawa

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

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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.

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

Universal Gaussian basis set for relativ
Universal Gaussian basis set for relativistic calculations on atoms and molecules
✍ G.L. Malli; A.B.F. Da Silva; Yasuyuki Ishikawa 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 323 KB

A universal Gaussian basis set is developed for ab initio relativistic Dirac-Fock calculations on atoms and molecules. The results of the matrix Dirac-Fock-Coulomb and Dirac-Fock-Breit self-consistent field calculations using the universal Gaussian basis set are presented for the atoms, He (Z=2) thr

Effects of basis set contraction in rela
Effects of basis set contraction in relativistic calculations on neon, argon, and germanium
✍ Yasuyuki Ishikawa; Hideo Sekino; R.C. Binning Jr. 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 470 KB

Calculations on neon, argon, and germanium have been performed with basis sets of contracted and uncontracted Gaussiantype functions. Both relativistic and non-relativistic Hartree-Fock and many-body perturbation theory calculations have been performed with the intent of observing to what extent bas

Relativistic Gaussian basis set calculat
Relativistic Gaussian basis set calculations on one-electron ions with a nucleus of finite extent
✍ Yasuyuki Ishikawa; Reinaldo Baretty; R.C. Binning Jr. 📂 Article 📅 1985 🏛 Elsevier Science 🌐 English ⚖ 264 KB

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