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

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Résumé

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.

langue originaleAnglais
Pages (de - à)5324-5330
Nombre de pages7
journalThe journal of chemical physics
Volume111
Numéro de publication12
Les DOIs
Etat de la publicationPublié - 22 sept. 1999

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