# 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 adf.rkf file 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.

AMS_JOBNAME=PbF_SR $AMSBIN/ams <<eor System atoms Pb 0 0 0 F 0 0 2.06 end end Task SinglePoint Engine ADF basis core None type TZ2P end relativity level scalar formalism ZORA end xc gga bp86 end EndEngine eor # Next the spin-orbit coupled excitation unrestricted calculation is perfomed. # The Tamm-Dancoff approximation (TDA) is needed and symmetry NOSYM should be # used. Best is to use the noncollinear approximation. AMS_JOBNAME=PbF_SO$AMSBIN/ams <<eor
System
atoms
end
end

excitations
lowest 14
end
fragments
end
relativity
level spin-orbit
formalism ZORA
spinorbitmagnetization noncollinear
end
symmetry nosym
tda
unrestricted
xc
gga bp86
end
EndEngine
eor