Emma Sigfridsson

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Four methods for deriving partial atomic charges from the Ž 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 methods are suggested to avoid the arbitrariness in the(More)
Various methods for deriving atomic partial charges from the quantum chemical electrostatic potential and moments have been tested for the sucrose molecule. We show that if no further information is used, the charges on some carbon atoms become large and charge patterns involving these atoms are badly determined and poorly transferable. Adding lone-pairs on(More)
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