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Digitale Medien

Ab initio calculations on sulfur-containing compounds. II. One-electron properties of H2S (1984)

Poirier, Raymond A. ; Daudel, Raymond ; Kari, Roy E. ; [weitere]

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 25 (1984), S. 411-421

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Details

ISSN: 0020-7608

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie

Notizen: 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).

Zusätzliches Material: 2 Ill.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/qua.560250211

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