THE CR-2 POTENTIAL CURVE - A MULTIREFERENCE PAIR FUNCTIONAL TREATMENT

Internally contracted multiconfiguration reference averaged coupled-pa ir functional calculations have been performed for the (1) Sigma(g)(+) ground-state potential curve of the Cr-2 molecule, using a (3d, 4s) a ctive space and including relativistic effects by means of energy-cons istent pseudopotentials. An incremental scheme is employed for treatin g the influence of (3s, 3p) correlation. The spectroscopic constants o btained are (experimental values in parentheses): r(e) = 1.73 (1.68) A ngstrom, Delta G(1/2) = 318 (452) cm(-1), D-0 = 1.12 (1.44) eV.