Modification of the INDO Calculation Scheme and Parametrization for Ionic Crystals

Abstract

Abstract A new parametrization of the semiempirical quantum‐chemical INDO method is proposed for the study of the electronic structure of a wide class of perfect and defective ionic insulating crystals. The applicability of the “cut‐off function” concept for the calculations of exchange interactions in the large unit cell (LUC) model is also briefly discussed. Both, the proposed calculation scheme and the parametrization are tested on a number of molecules, ionic crystals (LiH, LiF, LiCl, KCl, MgO, K 2 SO 4 ), and (100) crystal surfaces of LiF, KCl, MgO.