Re: Mulliken spin for CASSCF

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Posted by Mihai Surducan on April 14, 2014 at 15:23:00:

In Reply to: Re: Mulliken spin for CASSCF posted by Steven on April 14, 2014 at 09:36:37:

Thank you for your reply, Steve. Should it be 0 even if the highest weight CSF seems to be a broken symmetry solution?

: : I have performed a CASSCF calculation on a S=0 system. Unfortunately the prsp keyword doesn't print out any spin densities - they are all 0 - although I guess it should, based on the printed CSFs. It works just fine for similar systems with S=1/2 or S=1.

: For an S=0 state, the spin density has to be 0.

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if B is 1s22s22p1, what is Li?



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