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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).