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Re: Has anybody checked for spin contamination while using UHF?

David Shobe
avidshobe@yahoo.com

Firefly does display the S^2 value, in the following format.

         --------------------
         SPIN SZ   =    0.500
         S-SQUARED =    0.751
         --------------------

Regards,
--David Shobe


On Wed Jul 26 '17 8:51am, Siddheshwar Chopra wrote
--------------------------------------------------
>Dear all,
>I am using UHF in my calculations. Do I need to check for spin contamination too? If yes, how to determine it from the Firefly output?

>Regards,

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