Charge on each entity
Clicked A Few Times
5:30:35 AM PDT - Thu, Sep 19th 2013
Hi,

I'm wondering if there is a flag in the dft directive that can be turned on to show the charge on each entity of the molecule. Taking H2O as an example, the charge on the O of H2O is 2, cause 1 electron from each of H atom tend to be transferred to O atom. But for some complex molecules, the charge on each entity might not be an integer number after dft calculation.

Does NWChem compute this quantity automatically or it must be obtained by using other output information?

Thanks,

Forum Regular
2:23:12 PM PDT - Mon, Oct 7th 2013
Hi, Just add the mulliken keyword in the dft block. This will calculate the Mulliken charges on each atom as well as the Lowdin ones.

Best,
-Niri

niri.govind@pnl.gov


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