S

The value of the spin quantum number S is given by this option. The default is determined by the value of the multiplicity. This is used for two things: (1) determining the phase of the redundant half of the CI vector when the Ms=0 component is used (i.e., MS0 = TRUE), and (2) making sure the guess vector has the desired value of ⟨S2⟩ (if CALC_S_SQUARED is TRUE and ICORE = 1).

  • Type: double

  • Default: 0.0