Example: TD-DFT+TB: Singlet excited state geometry optimization
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"Download EGO_TD-DFTB.run"

   #!/bin/sh


   # Excited state geometry optimization using TD-DFT+TB, for the molecule m-Cresol.
   # The lowest singlet excited state S1 is optimized.
   # This method is meant for GGA or LDA functionals. In this example PBE
   # is used during the SCF. In the the calculation of the excitation energies the
   # TD-DFTB+TB method is used in which the required integrals are approximated in
   # the same way as in a TD-DFTB calculation. Symmetry NOSYM is required.
   # For excited state gradients all electron basis sets are required.

   $AMSBIN/ams <<eor
   System
     atoms
        C    -1.885     0.511    -0.236
        C    -1.213    -0.724    -0.202
        C     0.201    -0.869    -0.029
        C     1.002     0.345    -0.018
        C     0.289     1.570     0.081
        C    -1.111     1.718     0.028
        C     0.871    -2.198     0.048
        O     0.982     2.797     0.335
        H    -2.954     0.574    -0.397
        H    -1.791    -1.644    -0.345
        H     2.054     0.328    -0.314
        H    -1.578     2.668     0.285
        H     1.958     2.608     0.558
        H     1.664    -2.297    -0.731
        H     0.152    -3.015    -0.093
        H     1.370    -2.341     1.021
     end
   end

   Task GeometryOptimization

   Engine ADF
     excitations
       onlysing
       td-dftb
     end
     basis
       core none
     end
     symmetry NOSYM
     xc
       gga PBE
     end
     excitedGO
       singlet
       state A 1
     end
   EndEngine
   eor
