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 performed.
   # 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
        Pb   0    0   0    adf.f=PbF
        F    0    0   2.06 adf.f=PbF
     end
   end

   Task SinglePoint

   Engine ADF
     excitations
       lowest 14
     end
     fragments
        PbF PbF_SR.results/adf.rkf
     end
     relativity
       level spin-orbit
       formalism ZORA
       spinorbitmagnetization noncollinear
     end
     symmetry nosym
     tda
     unrestricted
     xc
       gga bp86
     end
   EndEngine
   eor
