Computer calculation of molecular crystal structures.

D E Williams

doi:10.1126/science.159.3815.645

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PubMed · 5716139

Computer calculation of molecular crystal structures.

D E Williams

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Abstract

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.

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Chemical Phenomena Chemistry, Physical Computers Crystallography Hydrocarbons Methods Models, Structural Naphthalenes Phenanthrenes Journal Article

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D E Williams. 1968-02-09. Computer calculation of molecular crystal structures.. https://doi.org/10.1126/science.159.3815.645

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