hello, I´m trying to calculate RESP charges for an Fe(IV) hexacoordinated
model complex. First I´ve calculated the ESP Fit charges with the g03
keyword pop=MK but the program need the Merz/Kollman radii of Iron.
Could some help to estimate a value for this radius?
Thank´s
Marcelo
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Received on Sun Aug 13 2006 - 06:07:04 PDT
