Computer Calculation of Molecular Crystal Structures

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Science  09 Feb 1968:
Vol. 159, Issue 3815, pp. 645-646
DOI: 10.1126/science.159.3815.645


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.