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A recently proposed approach for performing electronic-structure calculationson crystalline insulators in terms of localized orthogonal orbitals is appliedto the oxides of lithium and sodium, Li2O and Na2O. Cohesive energies, latticeconstants and bulk moduli of the aforementioned systems are determined at theHartree-Fock level, and the corresponding values are shown to be in excellentagreement with the values obtained by a traditional Bloch-orbital-basedHartree-Fock approach. The present Wannier-function-based approach is expectedto be advantageous in the treatment of electron-correlation effects in aninfinite solid by conventional quantum-chemical methods.Comment: 15 Pages, RevTex, 3 postscript figures (included), to appear in the  Journal of Chemical Physics, May 15, 199

Towards a quantum-chemical description of crystalline insulators: A Wannier-function-based Hartree-Fock study of Li2O and Na2O