The methods and programs for scaling quantum-mechanical molecular force fieldsстатья
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Местоположение издательства:Road Town, United Kingdom
Первая страница:956
Последняя страница:963
Аннотация:The methods for empirically scaling quantum-mechanical harmonic molecular force fields and the programs implementing Pulay’s scaling procedure (the congruent transformation of force constant matrices) were considered. The problem of solution stability when scale factors are determined with the programs under consideration was discussed. The results obtained using different approaches to the determination of scale factors are compared for the example of the quantum-mechanical force fields calculated for the C2F6 molecule at three different levels.