Dear Anshul,
> I generated RESP charges for an organic molecule using RED and found that
> the overall charge on the system after the optimization is not zero but
> about 0.8862. I wonder if it is normal or should it be zero, since the
> initial strucure was neutral i expcted the optimized structure to be
> neutral as well. Can anyone tell me where I might have gone wrong and how
> to correct it.
I never see that, it should be zero... Can you do a .tar.gz file and send me
your data ?
Regards, Francois
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Received on Tue Aug 03 2004 - 15:53:00 PDT
