Applicability of multireference many-body perturbation theory to the Ne2+ molecule

The ground state as well as some low-lying excited states of the Ne2+ molecule are calculated by means of the third-order multireference many-body perturbation theory with the “full” eight-orbital valence space using DZP and polarized valence TZ basis sets. The problem encountered with a large number of valence electrons is avoided by a proper definition of the Fermi vacuum. The calculated equilibrium distance of 1.721 Å and chemical dissociation energy D0 = 1.283 eV are in good agreement with experimental results. A comparison with other ab initio techniques is also provided.