Abstract
Full configuration interaction calculations are performed for He2 using various orbital basis sets of the aug-cc-pVXZ type, with the results being extrapolated to the one electron basis set limit both with counterpoise and without counterpoise correction. A two-point complete basis set extrapolation formula optimized for the equilibrium distance has been utilized for such a purpose. The results call into question the use of the extrapolation formula tailored for the equilibrium distance at other points on the potential surface.
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