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

Denis Jacquemin; Jean-Marie André; Benoit Champagne

doi:10.1063/1.479791

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

Denis Jacquemin, Jean-Marie André, Benoit Champagne

Unit of theoretical and structural physico-chemistry

Research output: Contribution to journal › Article › peer-review

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 language	English
Pages (from-to)	5324-5330
Number of pages	7
Journal	The journal of chemical physics
Volume	111
Issue number	12
DOIs	https://doi.org/10.1063/1.479791
Publication status	Published - 22 Sept 1999

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

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