Comparing electrostatic potentials from experiment, point charges and theory
نویسندگان
چکیده
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: Acta Crystallographica Section A Foundations and Advances
سال: 2015
ISSN: 2053-2733
DOI: 10.1107/s2053273315095868