To obtain the electronic structure of both, perfect and imperfect ionic crystals the standard calculation scheme of the INDO semiempirical method is modified in order to consider the interaction of valence electrons with ionic cores more accurately than it has been done so far. The INDO parameters are optimized to reproduce a number of experimentally observed properties of a perfect LiF crystal. The parameters derived permit to reproduce quite well the distinctive properties of free F 0 2 , F − 2 , LiF molecules which is necessary for reliable calculations of the properties of intrinsic hole defects.
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Shluger et al. (1981) studied this question.
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