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 \(M_s = 0\) component is used (i.e., MS0 = TRUE), and (2) making sure the guess vector has the desired value of \(\langle S^2\rangle\) (if CALC_S_SQUARED is TRUE and ICORE = 1).

• Type: double

• Default: 0.0