From NWChem
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| 10:09:53 AM PDT - Wed, Sep 17th 2014 |
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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
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| 9:58:24 PM PST - Thu, Jan 15th 2015 |
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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.
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Just Got Here
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| 5:03:36 AM PDT - Thu, May 7th 2015 |
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Applying such charges should work via the "bq" statement. See
http://www.nwchem-sw.org/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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