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s-squared

Masoud Nahali
masoudnahali@gmail.com


Dear Firefly Users


In ROHF and UHF calculations Firefly writes s-squared in the output file. If the meaning of the s-squared is
the mean of squared spin value (s**2), please let me know that the "s" represents the total spin angular momentum or not ? or in other words I want to know that Firefly takes into account the spin in x and y directions or not ? Also for instance, I have run a job which its MUL is equal to 3 and in the output file I have found :

Spin Sz =1.0
s-squared = 5.1

certainly the Sz=1.0 seems to be correct but the s-squared value is unclear for me ! I appreciate your help in advance to understand it.


Best Wishes

Masoud
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Masoud Nahali, Sharif University of Technology        
 


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