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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