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On the evaluation of integrals useful for calculating the electrostatic potential and its derivatives from pseudo-atoms

✍ Scribed by Su, Z. ;Coppens, P.

Book ID
114500778
Publisher
International Union of Crystallography
Year
1994
Tongue
English
Weight
210 KB
Volume
27
Category
Article
ISSN
0021-8898

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✍ Sigfridsson, Emma; Ryde, Ulf πŸ“‚ Article πŸ“… 1998 πŸ› John Wiley and Sons 🌐 English βš– 226 KB πŸ‘ 1 views

Four methods for deriving partial atomic charges from the Ε½ quantum chemical electrostatic potential CHELP, CHELPG, Merz-Kollman, and . RESP have been compared and critically evaluated. It is shown the charges strongly depend on how and where the potential points are selected. Two alternative method