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A program for calculation of crystal conformations of flexible molecules using convergence acceleration

✍ Scribed by Lars-Olof Pietilä; Kjeld Rasmussen

Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
731 KB
Volume
5
Category
Article
ISSN
0192-8651

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✦ Synopsis

Formulas are given for convergence-accelerated lattice sums over all intermolecular Coulomb, London, and repulsive interactions. Their implementation in the consistent force field is described. Optimum values of convergence constant and summation limit are found for r-12, r-', and r-l interaction terms. Energy minimization in all degrees of freedom, also intramolecular, for crystals of Ar, KC1, and C2H6 is reported.

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