Example: Excitation energies perturbative spin-orbit coupling: AgI
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"Download AgI_asoexcit.run"

   #! /bin/sh


   # Calculation of the excitation energies of AgI including spin-orbit coupling in
   # a perturbative way.

   # ADF can not handle ATOM and linear symmetries in excitation calculations.
   # In case of linear symmetries ADF will automatically use a 
   # a subsymmetry, in this case symmetry C(7v).
   # In the excitation part of the output the symmetry labels are those of C(LIN) in this case.

   # For such a small molecule, a relatively small TZ2P basis set is used, which is
   # not sufficient for excitations to Rydberg-like orbitals, one needs more
   # diffuse functions. For larger molecules a TZ2P basis set is in most cases
   # sufficient. In that case one might even consider smaller basis sets.

   # The key SOPERT is included in scalar relativistic ZORA calculations of
   # excitation energies. First scalar relativistic TDDFT calculations are
   # performed to determine the lowest 60 singlet-singlet and singlet-triplet
   # excited states and the spin-orbit coupling operator is applied to these
   # single-group excited states to obtain the excitation energies with spin-orbit
   # coupling effects included.


   $AMSBIN/ams <<eor
   System
     atoms
        Ag 0.0000  0.0000  2.5446
        I  0.0000  0.0000  0.0000
     end
   end

   Task SinglePoint

   Engine ADF
     title [AgI]
     excitations
       lowest 60
     end
     basis
       type TZ2P
       core None
       CreateOutput Yes
     end
     numericalquality Good
     sopert
     end
   EndEngine

   eor
