Example: Excitation energies including spin-orbit coupling: AuH
***************************************************************

"Download AuH_analyse_exciso.run"

   #! /bin/sh


   # Calculation of the excitation energies of AuH including spin-orbit coupling.

   # 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.

   # A relatively small TZ2P basis set is used, which is not sufficient for
   # excitations to Rydberg-like orbitals, one needs more diffuse functions.

   # The key STCONTRIB is used, which will give a composition of the spin-orbit
   # coupled excitation in terms of singlet-singlet and singlet-triplet scalar
   # relativistic excitations. In order to use the key STCONTRIB the scalar
   # relativistic fragment should be the complete molecule.

   # For precision reasons the Beckegrid quality is set to good. One might also
   # increase the ZlmFit quality for better accuracy

   # One needs to include the subkey SFO of the key EPRINT with arguments eig and
   # ovl in order to get the SFO MO coefficients and SFO overlap matrix printed on
   # standard output.


   AMS_JOBNAME=scalar $AMSBIN/ams <<eor
   System
     atoms
        Au 0.0000  0.0000  1.5238
        H  0.0000  0.0000  0.0000
     end
   end

   Task SinglePoint

   Engine ADF
     beckegrid
       quality good
     end
     eprint
       sfo eig ovl
     end
     excitations
       descriptors
       lowest 40
       nto
       sfoanalysis
       esestdm
     end
     print SOMATRIX
     sopert
     end
     basis
       type TZ2P
       core None
       CreateOutput Yes
     end
   EndEngine
   eor



   AMS_JOBNAME=spinorbit $AMSBIN/ams <<eor
   System
     atoms
        Au 0.0000  0.0000  1.5238  adf.f=Frag
        H  0.0000  0.0000  0.0000  adf.f=Frag
     end
   end

   Task SinglePoint

   Engine ADF
     beckegrid
       quality good
     end
     eprint
       sfo eig ovl
     end
     excitations
       descriptors
       lowest 40
       nto
       sfoanalysis
       esestdm
     end
     fragments
        Frag scalar.results/adf.rkf
     end
     relativity
       level spin-orbit
     end
     stcontrib
   EndEngine
   eor
