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
