# Example: Excitation energies including spin-orbit coupling for open shell: PbF¶

Download PbF_excisou.run

#!/bin/sh

# 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.

$ADFBIN/adf <<eor Atoms Pb 0 0 0 F 0 0 2.06 End Basis Type TZ2P Core None End relativistic scalar zora xc gga bp86 end eor mv TAPE21 PbF.t21 rm logfile # Next the spin-orbit coupled excitation unrestricted calculation is perfomed. # The Tamm-Dancoff approximation (TDA) is needed and symmetry NOSYM should be # used. Best is to use the noncollinear approximation.$ADFBIN/adf   <<eor
Atoms
Pb   0    0   0    f=PbF
F    0    0   2.06 f=PbF
End
Fragments
PbF PbF.t21
End
relativistic spinorbit zora
xc
gga bp86
end
unrestricted
noncollinear
symmetry nosym
tda
excitations
lowest 14
end
eor
rm TAPE21 logfile