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The complete neglect of differential overlap (CNDO) approach is described within the large unit cell (LUC) formalism and compared with other tight-binding/linear combination of atomic orbitals (LCAO) approaches. The reason for the divergence of some previous calculations of the bulk properties of diamond and silicon is explained, and the application of a modified formalism to calculations on diamond and silicon both in the perfect crystal and in systems of lower symmetry is discussed.
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Szymanski et al. (1985) studied this question.
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