Example: Excited state geometry optimization: N2
************************************************

"Download EGO_N2.run"

   #!/bin/sh

   # Example for a singlet excited state geometry optimization for N_2.

   # 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). 
   # In this case a hybrid functional B3LYP is used.


   $AMSBIN/ams <<eor
   System
     atoms
        N          0.0         0.0       -0.7
        N          0.0         0.0        0.7
     end
   end

   Task GeometryOptimization

   GeometryOptimization
     Convergence
       gradients 0.0001
     End
   End

   Engine ADF
     title N2 Excited state geometry
     allpoints
     beckegrid
       quality good
     end
     excitations
       lowest 10
       onlysing
     end
     excitedgo
       output 2
       state S-.u 1
     end
     basis
       type DZ
       core NONE
       CreateOutput Yes
     end
     xc
       hybrid B3LYP
     end
   EndEngine
   eor

"Download EGO_N2_EIGENF.run"

   #!/bin/sh

   # Example for a singlet excited state geometry optimization with eigenvector 
   # following (subkeyword EIGENFOLLOW of key EXCITEDGO), GGA functional used.


   $AMSBIN/ams <<eor
   System
     atoms
        N          0.0         0.0       -0.55
        N          0.0         0.0        0.55
     end
   end

   Task GeometryOptimization

   GeometryOptimization
     Convergence
       gradients 0.0001
     End
   End

   Engine ADF
     title N2 Eigenvector follow. Lowest state at the starting geometry is not the lowest at min.
     beckegrid
       quality good
     end
     excitations
       lowest 10
       onlysing
     end
     excitedgo
       eigenfollow
       output 2
       state A 1
     end
     basis
       core NONE
       type DZ
     end
     symmetry NOSYM
     xc
       gga Becke Perdew
     end
   EndEngine
   eor

   echo "StartGeometry"
   $AMSBIN/amsreport ams.results/ams.rkf Geometry-Angstrom
   echo "EndGeometry"
