Example: Excited state geometry optimization with a constraint: CH2O
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"Download EGO_CH2O_trip_constr.run"

   #!/bin/sh

   # Example for an excited triplet state geometry optimization with a constraint
   # included.

   # Needed for such excited state optimizations are the key EXCITATIONS (to
   # calculate excitation energies), and the key EXCITEDGO (to select for which 
   # excitation a geometry optimization should be performed). 
   # Note that one has to select the state with the irrep name A'', and not with AAA.


   $AMSBIN/ams <<eor
   System
     atoms
        C  0.0  0.0  0.0
        O  1.2  0.0  0.0
        H -0.5  0.5  0.9
        H -0.5  0.4 -0.9
     end
   end

   Task GeometryOptimization

   Constraints
     Distance 1 2 1.2
   end

   Engine ADF
     excitations
       davidson
       end
       lowest 5
       onlytrip
     end
     excitedgo
       output 2
       state A 1
       triplet
     end
     numericalquality good
     basis
       core NONE
       type DZ
     end
     symmetry nosym
   EndEngine
   eor
