✦ LIBER ✦

Effects of basis set contraction in relativistic calculations on neon, argon, and germanium

✍ Scribed by Yasuyuki Ishikawa; Hideo Sekino; R.C. Binning Jr.

Publisher: Elsevier Science
Year: 1990
Tongue: English
Weight: 470 KB
Volume: 165
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(90)85436-g

No coin nor oath required. For personal study only.

✦ Synopsis

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 basis set contraction affects calculated relativistic and correlation contributions to total atomic energy. It is found that even severe contraction has relatively little effect on calculated relativistic effects.

📜 SIMILAR VOLUMES

On the use of contracted basis functions

On the use of contracted basis functions in relativistic Hartree-Fock calculations

✍ F. Solliec; C. Mijoule; J.M. Leclercq 📂 Article 📅 1982 🏛 Elsevier Science 🌐 English ⚖ 370 KB

Relativistic many-body perturbation-theo

Relativistic many-body perturbation-theory calculations on Kr: accurate representation of second- and third-order energies with contracted Gaussian basis set

✍ Yasuyuki Ishikawa 📂 Article 📅 1991 🏛 Elsevier Science 🌐 English ⚖ 552 KB

Comparison of slater and contracted gaus

Comparison of slater and contracted gaussian basis sets in SCF and CI calculations on H2O

✍ R.P. Hosteny; R.R. Gilman; T.H. Dunning Jr.; A. Pipano; I. Shavitt 📂 Article 📅 1970 🏛 Elsevier Science 🌐 English ⚖ 303 KB

A series of SCF and CI calculations for the electronic ground state of H,O have been carried out with two different 14-function basis sets; one a Clementi-type double zeta ST0 l%sis and the other a contracted GTO set. The results obtained with the two bases are compared and analyzed in terms of inne

Basis set and correlation effects in the

Basis set and correlation effects in the calculation of selenium NMR shieldings

✍ Gábor Magyarfalvi; Peter Pulay 📂 Article 📅 1994 🏛 Elsevier Science 🌐 English ⚖ 351 KB

Accurate ab initio GIAO calculations of "Se chemical shieldings in SeHs, SeHCH3 and Se(CH,)2 are reported. The calculations closely reproduce the experimental relative chemical shifts of these molecules. The extension of the basis sets with p, d and f functions on the selenium atom improves the chem

Azines. Effect of basis set on calculate

Azines. Effect of basis set on calculated vibrational frequencies, infrared intensities and Raman intensities

✍ Kenneth B. Wiberg 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 638 KB

Basis set effects and the choice of refe

Basis set effects and the choice of reference geometry in ab initio calculations of vibrational spectra

✍ D. Michalska; L. J. Schaad; P. C̆arsky; B. Andes Hess Jr.; C. S. Ewig 📂 Article 📅 1988 🏛 John Wiley and Sons 🌐 English ⚖ 876 KB

Tatewaki and Huzinaga's [J. Comput. Chem. 1, 205 (198011 basis sets, constructed to minimize superposition error, were used to calculate infrared (IR) frequencies and intensities. They were found inferior to Pople bases such as 3-21G and 6-31G\*. The question of whether a theoretical vibrational spe