“…However, this basis set is not complete enough to yield an accurate description of the χ k molecular states, mainly because of the lack of underlying orbitals sharply peaked on the nuclear centers, which are necessary to describe the effect of the ionic cores on the χ k orbitals. Following [28,29], we accordingly complete the OEDM set by Gaussian-type orbital (GTO) basis sets on both nuclei G (n 1 ,n 2 ) k (r Na,Rb ) = N (n 1 ,n 2 ) k x n 1 Na,Rb z n 2 Na,Rb e −α k r 2 Na,Rb , (10) where x Na,Rb and z Na,Rb are the Cartesian coordinates of the electronic vectors r Na and r Rb defined in the molecular frame withẑ ||R and (x,ẑ) = (v,b). N (n 1 ,n 2 ) k is a normalization factor, while n 1 and n 2 are integers such that 0 n 1 + n 2 2.…”