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Internally contracted multiconfiguration reference averaged coupled-pair functional calculations have been performed for the 1Σ+g ground-state potential curve of the Cr2 molecule, using a (3d, 4s) active space and including relativistic effects by means of energy-consistent pseudopotentials. An incremental scheme is employed for treating the influence of (3s, 3p) correlation. The spectroscopic constants obtained are (experimental values in parentheses): re = 1⋅73 (1⋅68) A ΔG 1/2 = 318 (452) cm-1, D0 = 1⋅12 (1⋅44) eV.
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Stoll et al. (1996) studied this question.
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