| 2:15:56 PM PDT - Tue, Sep 18th 2012 |
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I'm sorry, but I am a little lost as to what you are trying to do, how you are trying to do it (whcih module in NWChem, input files would help).
Bert
Quote:P99 Sep 14th 5:47 pmSorry that I renew the question, but I really would like to find a way to exclude from the consideration points corresponding to the center of the atoms during the procedure of determination of the partial atomic charges.
I understand that I may include some additional points for the PDC procedure using X instead of the name of the element. But the program uses these new points and centers of atoms too. I need to the partial charges only on my points without consideration centers of atoms at all.
Could you suggest some sort of the trick? |