منابع مشابه
Charges fit to electrostatic potentials. II. Can atomic charges be unambiguously fit to electrostatic potentials?
The present work examines the conditioning of the least-squares matrix for obtaining potential derived charges and presents a modification of the CHELP method for fitting atomic charges to electrostatic potentials. Results from singular value decompositions (SVDs) of the least-squares matrices show that, in general, the least-squares matrix for this fitting problem will be rank deficient. Thus,...
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ژورنال
عنوان ژورنال: Canadian Journal of Gastroenterology
سال: 2012
ISSN: 0835-7900
DOI: 10.1155/2012/869632