What is overall spin for state averaged CASSCF calculation?
jimkress at kressworks.org
Wed Dec 31 06:52:43 GMT 2003
Here is the HF and MULTI input for my cases:
Since I am state averaging the lowest lying singlet and triplet states in
the MULTI, what
is the spin of the resulting MULTI wave function for each case? Is it a
singlet or a triplet? Nothing in the MOLPRO output tells me what the MULTI
spin is, in either case.
Also, the final energy and natural orbital results for the MULTI calculation
are identical for both cases.
Thanks for any help you can provide.
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