# Application of a spin-orbit coupled relativistic excitation energy calculation
# for an open-shell system. Note that the used method used is highly
# approximate. In this example the effect of spin-orbit coupling is large, in
# which case this method can be of use.
# First a scalar relativistic calculation is performed with symmetry. The
# resulting scalar relativistic TAPE21 is used as fragment in the spin-orbit
# coupled calculation. Using a scalar relativistic fragment is not necessary,
# but makes the identification of the spin-orbit coupled results easier.
Pb 0 0 0
F 0 0 2.06
relativistic scalar zora
mv TAPE21 PbF.t21
# Next the spin-orbit coupled excitation unrestricted calculation is perfomed.
# The Tamm-Dancoff approximation (TDA) is needed and symmetry NOSYM should be
# used. Best is to use the noncollinear approximation.
Pb 0 0 0 f=PbF
F 0 0 2.06 f=PbF
relativistic spinorbit zora
rm TAPE21 logfile