RESP assumes the ESP file is from an ALL electron calculation.
I don't remember any 6-31G* all electron basis set for Fe so
maybe you are using a pseudo potential for the Fe? If so,
you must use the actual number of electrons on the Fe atom
instead of the atomic number in the RESP input.
jim
On Mon, 2004-08-09 at 12:45, Sebastian Fernandez Alberti wrote:
> Dear all,
> I am trying to calculate RESP partial charges for a heme-Fe+3 system.
> I have previous calculate de electrostatic potencial using gaussian:
> BLYP/6-31G* scf=(tight,maxcyc=500) pop=(mk,readRadii) # IOP(6/33=2). The
> readRadii item was added to include the Fe radii of 0.49 since it
> doesn't appear in the default library.
> After that I have built the correspondings input and espot files to run
> the RESP program.
> I have otained very high charges for certain C and H! Charges like -15
> aren't reasonalby..., and in atoms far away from the Fe! Could anybody
> help me to know if there is something wrong in using the RESP program
> with a system that has an Fe atom?
> Thanks in advance.
> Sebastian.
>
>
>
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--
James W. Caldwell 650-724-5322
Department of Chemistry
Clark Center, S2.2, Rm S294
Stanford University
Stanford, CA 94305-5447
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