Long-range effects in optimizing the geometry of stereoregular polymers. II. Hydrogen fluoride chains as a working example

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Abstract

We use linear hydrogen fluoride chains to evaluate the efficiency of the long-range approach developed in the first paper of this series. A wide panel of tests and comparisons are carried out in order to understand the influence of the parameters on the quality of the forces and the accuracy of the optimized geometry. The long-range corrections are demonstrated to be essential for tight optimizations as well as to fasten the calculation procedure.

Original languageEnglish
Pages (from-to)5324-5330
Number of pages7
JournalThe journal of chemical physics
Volume111
Issue number12
DOIs
Publication statusPublished - 22 Sep 1999

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