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  We have successfully implemented a scheme for the calculation of local atomic properties from plane wave pseudopotential calculations, and demonstrated that this technique may be applied to large systems of practical interest. Additional information, such as the populations of individual orbitals, may also be obtained using this technique. Furthermore, as the projection technique provides full density and overlap matrixes, many other population analysis schemes, such as that due to Roby [13], may be applied. The projection may be applied using any localised basis set, offering great flexibility. Thus it has been demonstrated that plane wave calculations can yield the same information as traditional quantum chemical techniques and this further enhances the range of systems to which these calculations may be usefully applied.

Mr. Matthew D. Segall
Mon Dec 18 11:22:43 GMT 1995