Spin symmetry in DETCI

Hi all,

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?


Perhaps @sherrill knows a precise keyword set.