Hi!
I have been working on that with some porphyrins. I found a couple of papers where they simply do:
Spin density = alpha population - beta population.
(DOI: 10.1007/s00894-011-1279-x)
In Gaussian, request an NBO analysis with the keyword 'pop=nbo'. Then in your log file check for 'Summary of Natural Population Analysis:' Which looks something like this:
Natural Population
Natural -----------------------------------------------
Atom No Charge Core Valence Rydberg Total
-----------------------------------------------------------------------
Fe 1 0.83445 17.99494 7.10934 0.06128 25.16555
N 2 -0.55169 1.99923 5.52837 0.02408 7.55169
N 3 -0.55169 1.99923 5.52837 0.02408 7.55169
You should find 3 tables like this one. one for the total, one for the alpha, and one for the beta electrons. Make sure to know which one is which!
I hope this helps.
Cheers,
Sebastian.
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