In the manual, the S keyword seems to imply that if the calc_s_squared keyword is set to False, then both singlet, triplet etc. states may be found.
However, when I try this with a water molecule, only states of one S value are found unless I ask psi4 to diagonalize the entire H matrix (Diag_method RSP).
I have 2 questions:
- Is it possible to not enforce the spin symmetry?
- Also is it possible to print the value of S for each root in DETCI?