Gaussian Wavefunctions for the 10-Electron Systems. II. Hydrogen Fluoride

SCF calculations on hydrogen fluoride are presented for four different bases of Gaussian functions. The results suggest that a Gaussian 58+3p basis may prove superior to a minimal STO basis in many respects, though giving a slightly worse total energy. For more accurate calculations, a Gaussian basis rather less than twice as large as the STO basis should give comparable results. Computationally, this implies that for larger diatomic and all polyatomic calculations, a Gaussian basis is to be preferred for many applications.