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.
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Axel D. Becke (1983) studied this question.
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