Error of Atomic Charges Derived from Electrostatic Potential |
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| Authors: | Masao Masamura |
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| Affiliation: | (1) Department of Preventive Dentistry, Okayama University Dental School, Shikata-cho 2-5-1, Okayama, 700-8525, Japan |
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| Abstract: | The purpose of this article is to show that CHELP, CHELPG, and Merz and Kollman undergo error for the charge on atoms of HCOO– (H2O)n for n = 1  6. We also demonstrate that the CHELP, CHELPG, and Merz and Kollman show error for the tendency toward change in the charges on carbons for CH3NH+3 (CH3)2NH+2 (CH3)3NH+ (CH3)4N+. |
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| Keywords: | Atomic charge ESP error ab initio HCOO– (H2O)n |
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