Comparison of valence-only model potential and all-electron ab initio LCAO SCF MO studies of Li2 and LiH

A previously developed gaussian-based model potential theory for a single valence electron outside a core has been extended to the simple two-valence electron systems Li₂ and LiH within the LCAO SCF MO formulation, using an extended valence basis set. Comparisons of the results with corresponding ab initio calculations show excellent agreement of the total valence energy and the orbital energy in both systems, and for the dipole moment in LiH.