Example: TDDFT-aas: Singlet excited state geometry optimization
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"Download Furan-TDDFT-aas.run"

   #! /bin/sh

   # Excited state geometry optimization using TDDFT-aas, for the molecule Furan.
   # The lowest singlet excited state S1 is optimized.
   # This method is meant for GGA or LDA functionals, symmetry NOSYM is required.
   # 
   # For excited state gradients all electron basis sets are required.

   # Note that for symmetric systems, one could perturb the coordinates
   # to break the symmetry of the system. This can be done, for example,
   # by including PerturbCoordinates 0.05 in the System block.
   # In this example this is not done, which in practice means that the
   # molecule remains symmetric.

   $AMSBIN/ams <<eor
   System
     atoms
         C      -0.3794795800       0.6253630100       0.0000000000
         C       0.8347990000      -0.1408004800       0.0000000000
         C      -1.4034209400      -0.2770148700       0.0000000000
         O      -0.9123264600      -1.5648407100       0.0000000000
         C       0.4613593600      -1.4534489500       0.0000000000
         H      -0.4753888200       1.7069426000       0.0000000000
         H       1.8524186400       0.2382823200       0.0000000000
         H      -2.4837942800      -0.1874789500       0.0000000000
         H       1.0075920800      -2.3897179700       0.0000000000
     end
   end

   Task GeometryOptimization

   Engine ADF
     excitations
       onlysing
       LOWEST 10
       AAS
     end
     symmetry NOSYM
     EXCITEDGO
       State A 1
     End
     Basis
       type TZP
     core None
     End
     xc
       gga PBE
     end
   EndEngine
   eor
