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Ab initio calculations on sulfur‐containing compounds. I. Uniform quality basis sets for sulfur: Total energies and geometries of H 2 S
Author(s) -
Poirier R. A.,
Daudel R.,
Mezey P. G.,
Csizmadia I. G.
Publication year - 1982
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.560210505
Subject(s) - basis set , basis (linear algebra) , sulfur , chemistry , ab initio , bond length , computational chemistry , quality (philosophy) , set (abstract data type) , molecular geometry , atom (system on chip) , thermodynamics , molecular physics , molecule , mathematics , physics , geometry , organic chemistry , quantum mechanics , density functional theory , computer science , embedded system , programming language
Uniform quality basis sets ( UQ‐NG ; N =3, 4, 5), with s = p and s ≠ p , and a 6‐31 G * basis set have been optimized for the sulfur atom. These uniform quality basis sets in their uncontracted and contracted forms were used, together with other basis sets reported in the literature (a total of 40 basis sets), to study their accuracy in predicting the bond length and bond angle of H 2 S.