Medium-Sized Gaussian Lobe Bases for Use in Molecular SCF-MO-Calculations

Medium sized basis sets of Gaussian Lobe functions for use in SCF-MO calculations are presented. With these, computations are performed on the hydrides of the atoms Li —F. Partly, mixed bases are applied in which the one-electron integrals are calculated with respect to a more extensive basis than the two-electron integrals. The energy shifts caused by shortening of the bases are separated into several components which are discussed in detail. Some conditions are given for that cases in which mixed basis calculations yield better results for energy and virial coefficient than uniform ones. These conditions are fulfilled by the function sets proposed.