Numerical Hartree–Fock–Slater calculations on diatomic molecules: Addendum

Abstract

A completely numerical method for the computation of Hartree–Fock–Slater wave functions in diatomic systems has been previously reported and applied to the calculation of dissociation energies for selected first-row molecules. The previous results were obtained using spin-restricted orbitals. In this note, the results of new, fully spin-unrestricted calculations are presented. © 1983, American Institute of Physics. All rights reserved.