how to put a charge in a certain atom

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Forum Regular

5:37:20 PM PDT - Tue, Apr 8th 2014
Hi, You can force the electronic structure so as to put a particular charge on an atom or functional group using the constrained DFT functionality. See http://nwchemgit.github.io/index.php/Release62:Density_Functional_Theory_for_Molecules#CDFT_... for details. Is this what you want? Huub