Example: Numerical Frequencies of an excited state: PH2
*******************************************************

"Download EGO_PH2.run"

   #!/bin/sh

   # Example for an excited state geometry optimization and frequency calculation.

   # 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). 

   # The ground state and excited state are openshell.


   AMS_JOBNAME=PH2 $AMSBIN/ams <<eor
   System
     atoms
        P          0.000000    0.000000   0.0
        H          0.7         0.0        0.7
        H         -0.7         0.0        0.7
     end
   end

   Task GeometryOptimization

   GeometryOptimization
     Convergence
       energy    0.0001
       gradients 0.0001
     End
     MaxIterations 50
   End

   Engine ADF
     title PH2 Excited state geometry
     beckegrid
       quality good
     end
     exactdensity
     excitations
       lowest 10
       onlysing
     end
     excitedgo
       output 1
       state B2 1
     end
     basis
       core NONE
       type DZ
     end
     scf
       converge 1.0e-9
     end
     unrestricted
     spinpolarization 1
     xc
       gga BP86
     end
   EndEngine
   eor


   # Next the frequencies are calculated of the excited state. LoadSystem is used to
   # pick up the optimized excited state geometry of the previous calculation. Note that in a
   # numerical frequencies calculation symmetry is turned off except to reduce the
   # number of points calculated. Thus irrespective of the specified point group
   # symmetry the symmetry label A of SYMMETRY NOSYM should be used to select the
   # excited state. Care should be taken to ensure that the correct state is chosen
   # in this frequencies calculation as the excited state number can change when
   # the point group is changed. In this case instead of 'B2 1' one needs to select
   # 'A 1'. Accurate SCF convergence parameters are used.


   AMS_JOBNAME=PH2_Freq $AMSBIN/ams <<eor
   LoadSystem
     File PH2.results/adf.rkf
   End

   Task SinglePoint
   Properties
     NormalModes Yes
   End

   Engine ADF
     title PH2 Excited state frequencies
     beckegrid
       quality good
     end
     exactdensity
     excitations
       lowest 10
       onlysing
     end
     symmetry nosym
     excitedgo
       cpks
         eps 0.000001
       end
       output 2
       state A 1
     end
     basis
       type DZ
       core NONE
     end
     scf
       converge 1.0e-9
     end
     spinpolarization 1
     unrestricted
     xc
       gga BP86
     end
   EndEngine
   eor
