AMBER Archive (2009)

Subject: Re: [AMBER] query regarding FE4S4

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• In reply to: subarna thakur: "[AMBER] query regarding FE4S4"
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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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• Previous message: case: "Re: [AMBER] carbonic anhydrase (CA) simulation"
• In reply to: subarna thakur: "[AMBER] query regarding FE4S4"
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