For pt.I see ibid., vol.12, p.2487 (1979). Some properties of diamond and silicon crystals have been calculated using a large unit cell-complete neglect of differential overlap (LUC-CNDO) crystal orbital approach. The dependence of the predictions on the parameter set chosen, on the size and shape of the large unit cell and on the cut-off distance for atomic interactions has been investigated. The results obtained for the perfect solid with a near-optimum parameter set are, in general, in good agreement with experimental values.
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Harker et al. (1979) studied this question.
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