Author Topic: triplets-spin contamination  (Read 6884 times)


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triplets-spin contamination
« on: June 01, 2007, 11:38:31 AM »
Dear users,
I am calculating vertical transition energies to the triplet states (rpat option) at the DFT level, and I find that the expectation S^2 value for the lowest triplet states is too high: 2.70, 2.90 (instead of the theoretical value of 2) Has anybody encountered this problem before? Any hint on how to deal with it?
Thank you