# MRSF-TDDFT spin-orbit coupling of water (S/T manifold), BHHLYP/6-31G(2df,p)
[input]
system=
 8     0.000000000000   0.000000000000   0.000000000000
 1     0.772597940000   0.555677850000   0.000000000000
 1    -0.773127700000   0.555677850000   0.000000000000
charge=0
runtype=soc            # spin-orbit-coupling workflow
method=tdhf            # response (TD) engine; MRSF lives here
functional=bhhlyp      # half-and-half functional recommended for MRSF
basis=6-31G(2df,p)
soc_2e=1               # 1e Breit-Pauli + mean-field 2e SOC (0 = 1e only)
ispher=false           # Cartesian AOs: 2e SOC not available with spherical AOs

[scf]
type=rohf              # MRSF is built on a high-spin ROHF reference
multiplicity=3         # triplet reference (the spin-flip starting point)
scal_rel=2             # DKH scalar-relativistic core (1st+2nd order)
converger_type=diis
maxit=200

[tdhf]
type=mrsf              # MRSF-TDDFT response
nstate=12              # response roots; SOC forms S and T roots internally