Completely numerical calculations on diatomic molecules in the local-density approximation.

Abstract

We have carried out completely numerical molecular-orbital calculations (i.e., no linear-combination-of-atomic-orbitals basis sets or cellular approximations) on 13 first- and second-row dimers from ${\mathrm{H}}_{2}$ to ${\mathrm{Cl}}_{2}$ in the local-density approximation. The resulting ground-state bond lengths, dissociation energies, and vibrational frequencies are reported and compared with experimental values.