Juxtaposition of programs for the determination of scale factors for molecular quantum mechanical force fieldsстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Местоположение издательства:Road Town, United Kingdom
Первая страница:245
Последняя страница:252
Аннотация:Same peculiarities and computational capabilities of several programs for determining scale factors that provide an empirical correction of quantum mechanical force fields on the basis of the Pulay method are presented. The issue of the stability of the solutions obtained with the programs under consideration is discussed. A numerical example of the determination of a stable solution by two different programs is given for hexafluoroethane.