# MRSF-TDDFT spin-orbit coupling of water (S/T manifold), BHHLYP/6-31G(2df,p).
# soc runs 1e Breit-Pauli + mean-field 2e SOC by default (soc(soc_2e=0) = 1e only).
# 2e SOC is not available with spherical AOs, hence ispher=false.
mrsf(nstate=12)/bhhlyp/6-31g(2df,p) ispher=false soc scf(scal_rel=2,maxit=200)
geom="""
O    0.000000000000   0.000000000000   0.000000000000
H    0.772597940000   0.555677850000   0.000000000000
H   -0.773127700000   0.555677850000   0.000000000000
"""