The atom–atom potential method has been demonstrated to quantify intermolecular interactions in molecular crystals of organometallic compounds. A sufficiently general minimization program with a robust steepest-descent algorithm has been used successfully to show that experimentally determined crystal structures correspond to energy minima. The algorithm may be used to predict hitherto unknown crystal structures starting from random packings.
M. U. Schmidt and U. Englert, J. Chem. Soc., Dalton Trans., 1996, 2077 DOI: 10.1039/DT9960002077
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