On Wed, Aug 19, 2009, subarna thakur wrote:
> I have calculated the electrostatic potential for the Fe4S4 cluster
> using the gaussian03 and I then want to claculate the RESP charges
Just a note: the electronic structure of iron-sulfur cubanes is a bit tricky
to get right. Make sure you are converging to a good broken symmetry state.
You might take a look at existing charge models:
%A J.-M. Mouesca
%A J.L. Chen
%A L. Noodleman
%A D. Bashford
%A D.A. Case
%T Density functional/Poisson-Boltzmann
calculations of redox potentials for iron-sulfur clusters
%J J. Am. Chem. Soc.
%V 116
%P 11898-11914
%D 1994
Second: although the "RESP procedure" for organic molecules specifies that
one use HF/6-31G* calculations, it is not obvious that this same prescription
is appropriate for transition metal clusters. Be sure to consult the
literature on MD simulations of iron-sulfur proteins to see what has been
tried already.
I know that you posted a question more on technical aspects, but the broader
picture is important as well.
...dac
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Received on Fri Aug 21 2009 - 08:11:06 PDT
