Ab initio  calculations on sulfur‐containing compounds. II. One‐electron properties of H 2 S | Zendy

Poirier Raymond A. | Zendy; Daudel Raymond | Zendy; Kari Roy E. | Zendy; Csizmadia Imre G. | Zendy

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Ab initio calculations on sulfur‐containing compounds. II. One‐electron properties of H 2 S

Author(s) -

Poirier Raymond A.,

Daudel Raymond,

Kari Roy E.,

Csizmadia Imre G.

Publication year - 1984

Publication title -

international journal of quantum chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.484

H-Index - 105

eISSN - 1097-461X

pISSN - 0020-7608

DOI - 10.1002/qua.560250211

Subject(s) - basis set , basis (linear algebra) , limit (mathematics) , ab initio , chemistry , electron , computational chemistry , set (abstract data type) , atomic physics , physics , mathematics , quantum mechanics , density functional theory , computer science , mathematical analysis , geometry , organic chemistry , programming language

Closed‐shell RHF one‐electron properties are calculated for H 2 S 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).

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