Molecular basis set generation: Accurate slater basis sets for LiH− ground and excited state and Li2− ground state

A procedure for generating basis sets for diatomic molecule electronic structure calculations is described. In essence, this procedure maps the results of nearly exact numerical Hartree–Fock calculations into basis set form. Two applications of the procedure are proposed: (a) generation of very high accuracy basis sets, and (b) investigation of basis sets for unusual systems. The latter application is illustrated by some results for diatomic anions.