Re: negative ocupations numbers in a CASPT2 calculation (-1.06)

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Posted by Steven on June 23, 2014 at 07:19:34:

In Reply to: negative ocupations numbers in a CASPT2 calculation (-1.06) posted by J.J on January 30, 2014 at 11:47:26:


: I made a calculation of the benzene excímer and i obtain negative occupation numbers. The active space was chosen correctly; i understand that it may be result of the accuracy of the numerical methods employed in the calculation, but a occupation number of -1.6, is a big mistake

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if B is 1s22s22p1, what is Li?



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