Example: Spin-flip excited state geometry optimization: CH2
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"Download EGO_CH2_sf.run"

   #!/bin/sh

   # Example for a spin-flip excited state geometry optimization with a triplet
   # reference, and a frequency calculation afterwards.

   # 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 spin-flip excitations are calculated.

   AMS_JOBNAME=CH2 $AMSBIN/ams <<eor
   System
     atoms
        C          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 CH2 Excited state geometry with triplet reference and spin-flip excitation
     excitations
       lowest 10
     end
     excitedgo
       output 2
       state B2 1
     end
     forcealda
     basis
       type DZP
       core NONE
     end
     scf
       converge 1.0e-9
     end
     sftddft
     unrestricted
     spinpolarization 2
     symmetry C(2V)
     tda
   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 2'.



   AMS_JOBNAME=ES_FREQUENCIES $AMSBIN/ams <<eor
   LoadSystem
     File CH2.results/adf.rkf
   End

   Task SinglePoint
   Properties
     NormalModes Yes
   End

   Engine ADF
     title CH2 Excited state frequencies with triplet reference and spin-flip excitation
     excitations
       lowest 10
     end
     symmetry NOSYM
     excitedgo
       output 2
       state A 2
     end
     forcealda
     basis
       core NONE
       type DZP
     end
     scf
       converge 1.0e-9
     end
     sftddft
     unrestricted
     spinpolarization 2
     tda
   EndEngine
   eor
