Applications software for scaling quantum-mechanical force fields of moleculesстатья
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Дата последнего поиска статьи во внешних источниках: 12 октября 2013 г.
Местоположение издательства:Road Town, United Kingdom
Первая страница:426
Последняя страница:429
Аннотация:The implementation of the original and known algorithms for correcting quantum-mechanical force fields by the Pulay method of scaling and a package of IBM PC programs for solving the vibrational problem are described. The scale factors are determined from the experimental vibrational frequencies starting with a minimum of a single scale factor up to the number of scale factors equal to the number of different quasi-equivalent coordinates of the problem. The partial derivatives of vibrational frequencies with respect to scale factors are calculated analytically. Compatibility with the methods for solving the inverse vibrational problem extensively used earlier is provided by including a procedure for adjusting force constants to experimental vibrational frequencies. In all procedures, nonlinear least squares algorithms in which problem conditionality is controlled by an analysis of Jacobian singular values are used.