Subject: problem calculating Fukui indices with Mopac

From: Rajarshi Guha <rxg218^at^psu.edu>
Date: 10 Dec 2003 16:48:34 -0500

Hello,
  I'm trying to calculate condensed Fukui indices. I am using Mopac 7.01
and I am doing the calculations with the PM3 hamiltonian.

My problem occurs when I try and calculate mulliken charges for the
molecule with N+1 and N-1 electrons (where N is the number of electrons
in the neutral molecules).

For the N+1 case my keyword line is 

PM3 doublet charge=1 mullik

However though the calculation for the neutral molecule takes less than
a minute for the above case the calculation does not end after 5
minutes. Is this to be expected or am I doing something wrong?

I tried adding mmok and geo-ok since the structures are already geometry
optimized but that does'nt help. Is it correct to be using a PM3
hamiltonian for such systems?

Any pointers would be appreciated.
Thanks,

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Rajarshi Guha <rxg218^at^psu.edu> <http://jijo.cjb.net>
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