I wonder how to interpret the same CSFs (configurations) in the WF expansion in a CASSCF calculation. In particular, I have the following expansion for a singlet (excited) state:
CSF COEF OCCUPANCY (IGNORING CORE)
67033 -0.060115 222211101000
74594 -0.114228 222211101000
88706 0.066301 222121110000
118407 0.162652 222121110000
As can be seen, CFSs 67033 and 74594 as well as 88706 and 118407 look the same, though contribute with different coefficients. I guess these are let's say \alpha \alpha \beta \beta and \alpha \beta \beta \alpha configurations, i.e. double-excitation of the parallel and anti-parallel by spin electrons (like in MP2). Is it possible to say which of the same configurations corresponds to excitation of parallel and anti-parallel electrons?