A STUDY OF THE PERFORMANCE OF NUMERICAL BASIS-SETS IN DFT CALCULATIONS ON SULFUR-CONTAINING MOLECULES

The performance of numerical basis sets in relation to Gaussian basis sets is examined, by studying 20 small sulfur-containing molecules. Th e results of geometry optimization calculations are reported for each molecule using both density functional and Hartee-Fock methods. In com parison with experimental data, it is shown that the use of numerical bases tend to overestimate structural parameters, particularly bond le ngths, and, in most cases, more than Gaussian basis sets. It is also s hown that the use of a larger Gaussian basis set in DFT calculations h as the effect of reducing bond lengths. (C) 1996 John Wiley & Sons, In c.