Hartree-Fock energies forNaF6cluster simulations ofNa+hole states in the NaF crystal

In order to provide ab initio wave functions for the evaluation of intra- and interatomic Auger rates in the NaF crystal, new open-shell restricted Hartree-Fock calculations have been performed for several ${\mathrm{Na}}^{+}$ hole states of an (${\mathrm{NaF}}_6$ ${)}^{5\mathrm{-}}$ cluster embedded in a cubic array of point ions. The basis sets are described and the self-consistent-field ionization energies Δ$E_{\mathrm{SCF}}$ are compared with values available from the literature. It is noted that appreciable valence electron charge is transferred between the F and Na atoms upon Na hole creation.