Two-dimensional, fully numerical molecular calculations

Hartree-fock total and orbital energies, multipole moments and electric field gradients are reported for the title molecules (plus H2 and HeH+) at the experimental bond distance. The total energies are at most a few millihartree below previous STO ones. The orbital energies of LiF deviate up to 0.01 au. The interaction energies of HeLi+ (R = 3.5 au) are also calculated. The deuteron field gradient qsub(D) for CH+ (and C6D6) is discussed. A common trend for qsub(D), ωsub(e) and Rsub(e) along the series OH-, HF and NeH+ is pointed out. (author)