EXTRAPOLATION TO THE LIMIT OF A COMPLETE BASIS-SET FOR ELECTRONIC-STRUCTURE CALCULATIONS ON THE N-2 MOLECULE

Results obtained from nonrelativistic electronic structure calculation s using finite Gaussian basis sets are extrapolated to the limit of a complete basis set, employing the results of explicitly correlated cou pled-cluster calculations including singles and doubles substitutions (CCSD). For N-2, the basis-set limits for the electronic binding energ y, equilibrium bond length and harmonic vibrational wave number are es tablished for the CCSD model including a perturbative correction for t riples substitutions and for the internally contracted multireference configuration interaction method. The resulting numbers are in good ag reement with experimental values.