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

摘要

The performance of numerical basis sets in relation to Gaussian basis sets is examined, by studying 20 small sulfur-containing molecules. The results of geometry optimization calculations are reported for each molecule using both density functional and Hartee-Fock methods. In comparison with experimental data, it is shown that the use of numerical bases tend to overestimate structural parameters, particularly bond lengths, and, in most cases, more than Gaussian basis sets. It is also shown that the use of a larger Gaussian basis set in DFT calculations has the effect of reducing bond lengths. (C) 1996 John Wiley & Sons, Inc. [References: 32]