Ab initio calculations on sulfur‐containing compounds. II. One‐electron properties of H2S

Raymond A. Poirier, Raymond Daudel, Roy E. Kari, I. Csizmadia

Research output: Contribution to journalArticle

10 Citations (Scopus)

Abstract

Closed‐shell RHF one‐electron properties are calculated for H2S using a total of 41 different s, p basis sets and two polarized basis sets (6–31G* and 6–31G**). Total energies and geometries alone are not a comprehensive criteria for selecting the best basis sets. It is shown here that the comparison of a number of one‐electron properties can serve as an excellent criteria for testing basis sets. The quality or reliability of a basis set is taken as being its agreement with a large uncontracted s, p basis set (s, p limit).

Original languageEnglish
Pages (from-to)411-421
Number of pages11
JournalInternational Journal of Quantum Chemistry
Volume25
Issue number2
DOIs
Publication statusPublished - 1984

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Geometry
Testing
geometry
energy

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

Cite this

Ab initio calculations on sulfur‐containing compounds. II. One‐electron properties of H2S. / Poirier, Raymond A.; Daudel, Raymond; Kari, Roy E.; Csizmadia, I.

In: International Journal of Quantum Chemistry, Vol. 25, No. 2, 1984, p. 411-421.

Research output: Contribution to journalArticle

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