Re: [AMBER] query regarding FE4S4

From: case <case.biomaps.rutgers.edu>
Date: Thu, 16 Jul 2009 12:45:06 +0100

On Thu, Jul 16, 2009, subarna thakur wrote:

> Can anybody please tell me what is the total charge and Spin
> multicipity, I should consider¬ in the gamess input for geometry
> optimization of a Fe4S4 cluster.

Fe4S4 clusters exist in 5 oxidation states and a large number of spin
multiplicities. You should expect to spend quite a bit of time reading about
this subject if you expect to carry out reasonable calculations here. [For
example, you will need to learn about Heisenberg spin ladders and
broken-symmetry calculations.]

Do you really need to geometry optimize such a cluster?

There are lots of papers about the electronic structure of iron-sulfur
clusters at my web site, http://casegroup.rutgers.edu.

...dac


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Received on Thu Jul 16 2009 - 10:08:23 PDT
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