Self-consistent local-spin-density total-energy calculations for Cr₂ and Mo₂ yield ¹Σg⁺ ground states with dissociation energies and equilibrium bond lengths in excellent agreement with experiment---in marked contrast with the results of a generalized-valence-bond-van der Waals approach, which used 26 512 determinants, and previous local-density efforts. The present results indicate the reliability of local spin-density theory for very inhomogenous systems, when sufficient variational (and symmetry) freedom is included.
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Delley et al. (1983) studied this question.
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