# MRSF-TDDFT excited states + gradient, BHHLYP/6-31G* on water.
# Computes 3 MRSF states (S0, S1, S2) and the analytic gradient of state 2 (S1).

[input]
system=
   8   0.000000000   0.000000000  -0.041061554
   1  -0.533194329   0.533194329  -0.614469223
   1   0.533194329  -0.533194329  -0.614469223
charge=0
runtype=grad          # energy + gradient (use runtype=energy for energies only)
basis=6-31g*
functional=bhhlyp     # half-and-half functional standard for MRSF
method=tdhf           # activates the [tdhf] response section

[guess]
type=huckel           # initial-orbital guess for the SCF

[scf]
multiplicity=3        # HIGH-SPIN (triplet) reference: MRSF spin-flips from here
type=rohf             # MRSF requires an ROHF reference

[tdhf]
type=mrsf             # mixed-reference spin-flip TDDFT
nstate=3              # solve 3 MRSF roots: S0, S1, S2

[properties]
grad=2                # analytic gradient of state 2 (S1); state 1 is the S0-like root