Some aspects of the implementation of scaling quantum mechanical molecular force fieldsстатья
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Дата последнего поиска статьи во внешних источниках: 18 июля 2013 г.
Аннотация:Some features of software implementation of the Pulay scaling procedure are considered. The advantages of the single value decomposition method for maintaining well-conditionality of the scale factor determination problem are demonstrated. The necessity of using a rational number of scale factors is shown. The possibility of obtaining transferable scale factors with the Pulay method and thus predict the vibrational spectra of related compounds is emphasized.