how to put a charge in a certain atom
Clicked A Few Times
1:54:16 AM PDT - Thu, Mar 27th 2014
Hi, everyone. I learn NWCHEM for a long time, and now I meet a problem which I can not solve foe myself. I want put a charge (electron or hole ) in a certain atom, how can I do that? Thank you for reply.

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


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