Self-consistent-field - Hartree-Fock method with finite nuclear mass corrections

We have upgraded a Self-consistent-field - Hartree-Fock routine to include a finite nuclear mass correction for molecules developed in our laboratory. The new routine can handle isotopomers without calculating any nuclear kinetic energy matrix element. Tests on H-2, LiH, HF, F-2, and H2O isotopomers indicate the equivalence of our correction to the standard diagonal adiabatic correction. A further original application to C2H6 illustrates the usefulness of the method for polyatomic molecules. The resulting molecular orbitals carry the nuclear mass signature, exemplified with Koopmans' ionization potentials.