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A method for determining the charge in the peaks of deformation densities

✍ Scribed by Scheringer, C. ;Kutoglu, A.


Book ID
114512531
Publisher
International Union of Crystallography
Year
1983
Tongue
English
Weight
336 KB
Volume
39
Category
Article
ISSN
0108-7673

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Voronoi deformation density (VDD) charge
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## Abstract We present the Voronoi Deformation Density (VDD) method for computing atomic charges. The VDD method does not explicitly use the basis functions but calculates the amount of electronic density that flows to or from a certain atom due to bond formation by spatial integration of the defor