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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Received on Mon Aug 09 2004 - 20:53:01 PDT
