Adding a charge to a DFT calculation

Clicked A Few Times

10:09:53 AM PDT - Wed, Sep 17th 2014
Dear NWChem users and developers, I would need to determine the effect of a point charge placed in a certain position on a molecule. Is it possible to put a single electron in a given position? Do I need to set a static electric field to stabilize it? Which is the correct directive to do that? Thank you Regards Alessandro

Gets Around

9:58:24 PM PST - Thu, Jan 15th 2015
Yeah! Same question for me too... In addition, I would like to see the effect of charged/uncharged atoms residing near 2 monomeric interaction partners. thank you.

Clicked A Few Times

5:03:36 AM PDT - Thu, May 7th 2015
Applying such charges should work via the "bq" statement. See http://nwchemgit.github.io/index.php/Release62:Bq As far as I know, you can also assign basis functions to these Bqs and monitor the resulting polarization effects.

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