Comparison of the RHF, NDDO, and MOM molecular one‐electron expectation values calculated using minimum basis sets with Slater, Burns, Clementi, and BLMO exponents

Abstract

The effect of different exponents, Slater, Burns, Clementi, and Best Limited Molecular Orbital (BLMO) on the approximate one-electron property expectation values from minimum basis-set calculations is reported for Roothaan-Hartree-Fock (RHF), neglect of diatomic differential overlap (NDDO), and maximum overlap method (MOM) calculations on FH, CO, and LiH.