| 5:37:55 PM PDT - Thu, Sep 19th 2013 |
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Here I have a very simple question about CDFT in NWChem. I used the following input line for CDFT
CDFT ifatom1 latom1 ifatom2 latom2 charge constaint_value
where ifatom1,2 and latom1,2 are the indices to define the donor and acceptor group, respectively. Well, the meaning of constaint_value is not clear for me. Is it the net charge difference of the donor and acceptor (donor - acceptor), or charge(donor-acceptor)/2, as mentioned in the paper J. Phys. Chem. A 110, 9212 (2006)?
Thank you very much for any help!
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