curry site specific

[hjelmers]

I wonder if there is a possibility to implement a calculation of site specific magnetic moments using curry in addition to the total magnetic moment.

[Stefan Stoll]

We can consider this. Do you have a particular system in mind? Can you point us to a reference?

[hjelmers]

I consider a single molecule magnet with a limited number of spin centers coupled by isotropic exchange coupling.
Using X-ray magnetic circular dichroism, the element-specifity of this method can be exploited to experimentally
determined site-specific moments, which I intend to compare with calculations based on the Heisenberg model.
One example is given here:
Inorg. Chem., 2010, 49 (5), pp 2093–2102 DOI: 10.1021/ic9012119.

[Stefan Stoll]

Thanks. We will put this on our to-do list.