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The cyclic cluster approach has been implemented in the semiempirical SCF MO method MSINDO for calculations of two- and three-dimensional periodic systems. Several new features are introduced. Special emphasis was given to the description of ionic compounds including long-range Coulomb interactions. At variance with previous implementations all interaction integrals are calculated in real space. This allows for a direct comparison of results from the cyclic cluster approach and from free and embedded cluster calculations with the original MSINDO method. A scheme based on diatomic contributions was used to calculate analytical gradients for the optimization of lattice parameters. A comparison with extrapolated cluster results for bulk and surface properties of MgO and NiO reveals that relatively small cyclic clusters are sufficient to reach the infinite limit.
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Bredow et al. (2000) studied this question.
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