Simulation of antiferromagnetically coupled species

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Hi,

I am attempting to simulate a bis(mu-oxo)Mn(III)Mn(IV)system and I am having trouble with how to input the system to easyspin.

I have tried setting it up in easyspin as a single system i.e. Sys.Nucs='Mn,Mn' but when I do spin count tells me I do not have the correct hyperfine tensors for a 1 electron spin 2 nuclei system. I tried setting to a 3x3 matrix but that did not work, I still got the same error message.
What would be the correct hyperfine tensor number for this system? A 9x9 system seems too big

Then I tried setting each of the Mn atoms as their own system (Sys1.Nucs='Mn' and Sys2.Nucs='Mn') so I could set individual hyperfine tensors (Sys1.A =[80 80 80] and Sys2.A=[80 80 80]) but easyspin does not seem to understand they are coupled and the number of hyperfine lines is not correct.

What would be the correct way to model this system?

Thanks in advance.

[Stefan Stoll]


Sys.S = 1/2;
Sys.Nucs = '55Mn,55Mn';
A1 = [80 80 80];
A2 = [90 90 90];
Sys.A = [A1; A2];