A NUMERICAL STUDY OF MOLECULAR INFORMATION ENTROPIES

Molecular information entropies are computed by means of a three-dimen sional numerical integration from wavefunctions expanded in a variety of Gaussian basis sets at different levels. The results substantiate t he use of the entropy sum as a measure of basis set quality. This sum is also shown to be sensitive to electron correlation. The previously observed trends for atomic systems computed from Slater-type orbitals are seen to be present in the results from wavefunctions expanded in G aussian-type orbitals.