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Science 9 February 1968:
Vol. 159. no. 3815, pp. 645 - 646
DOI: 10.1126/science.159.3815.645
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Articles

Computer Calculation of Molecular Crystal Structures

Donald E. Williams 1

1 Department of Chemistry, University of Louisville, Louisville, Kentucky 40208

A new method of calculating molecular crystal structures is proposed and tested. The repulsive portion of the nonbonded potential energy is fitted by a quadratic equation to yield a sum-of-squares description of the repulsive lattice energy. Minimization of this sum by full-matrix least squares yields good fits to the observed crystal structures of several hydrocarbons. The convergence properties of the method are markedly superior to those of the steepest-descent method, and calculation times are greatly decreased.


THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Crystal Structure of Benzene II at 25 Kilobars.
G. J. Piermarini, A. D. Mighell, C. E. Weir, and S. Block (1969)
Science 165, 1250-1255
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