#!/bin/sh

AMS_JOBNAME=0D $AMSBIN/ams << EOF

Task TransitionStateSearch

GeometryOptimization
   Convergence Energy=1.25e-6
End

Properties
   NormalModes true
End

System
   Atoms
      C       0.000000000000       0.000000000000       0.767685465031
      C       0.000000000000       0.000000000000      -0.767685465031
      H       0.964354016767       0.347635559279       1.177128271450
      H      -0.181115782790      -1.008972856410       1.177128271450
      H      -0.783238233981       0.661337297125       1.177128271450
      H      -0.500471876676       0.894626767091      -1.177128271450
      H      -0.524533568868      -0.880734742626      -1.177128271450
      H       1.025005445540      -0.013892024465      -1.177128271450
   End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
EndEngine

EOF

# For periodic systems the rotation around C-C bond does not have to be lowest mode.
# Rotations of the molecule as the whole will likely have a smaller force constant.
# Since we do not want to search for a TS in molecular rotation we have to specify
# a reaction coordinate as precisely as possible..

AMS_JOBNAME=1D $AMSBIN/ams << EOF

Task TransitionStateSearch

TransitionStateSearch
   ReactionCoordinate
      Dihedral  3 1 2 6    0.3
      Dihedral  3 1 2 8    0.3
      Dihedral  3 1 2 7    0.3
      Dihedral  5 1 2 6    0.3
      Dihedral  5 1 2 8    0.3
      Dihedral  5 1 2 7    0.3
      Dihedral  4 1 2 6    0.3
      Dihedral  4 1 2 8    0.3
      Dihedral  4 1 2 7    0.3
   End
End

GeometryOptimization
   Convergence Energy=1.25e-6 Gradients=1.e-5
End

Properties
   NormalModes true
End

System
   Atoms
      C       0.000000000000       0.000000000000       0.767685465031
      C       0.000000000000       0.000000000000      -0.767685465031
      H       0.964354016767       0.347635559279       1.177128271450
      H      -0.181115782790      -1.008972856410       1.177128271450
      H      -0.783238233981       0.661337297125       1.177128271450
      H      -0.500471876676       0.894626767091      -1.177128271450
      H      -0.524533568868      -0.880734742626      -1.177128271450
      H       1.025005445540      -0.013892024465      -1.177128271450
   End
   Lattice
      50.0  0.0  0.0
   End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
EndEngine

EOF


AMS_JOBNAME=2D $AMSBIN/ams << EOF

Task TransitionStateSearch

TransitionStateSearch
   ReactionCoordinate
      Dihedral  3 1 2 6    0.3
      Dihedral  3 1 2 8    0.3
      Dihedral  3 1 2 7    0.3
      Dihedral  5 1 2 6    0.3
      Dihedral  5 1 2 8    0.3
      Dihedral  5 1 2 7    0.3
      Dihedral  4 1 2 6    0.3
      Dihedral  4 1 2 8    0.3
      Dihedral  4 1 2 7    0.3
   End
End

GeometryOptimization
   Convergence Energy=1.25e-6 Gradients=1.e-5
End

Properties
   NormalModes true
End

System
   Atoms
      C       0.000000000000       0.000000000000       0.767685465031
      C       0.000000000000       0.000000000000      -0.767685465031
      H       0.964354016767       0.347635559279       1.177128271450
      H      -0.181115782790      -1.008972856410       1.177128271450
      H      -0.783238233981       0.661337297125       1.177128271450
      H      -0.500471876676       0.894626767091      -1.177128271450
      H      -0.524533568868      -0.880734742626      -1.177128271450
      H       1.025005445540      -0.013892024465      -1.177128271450
   End
   Lattice
      50.0  0.0  0.0
      0.0  50.0  0.0
   End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
EndEngine

EOF


AMS_JOBNAME=3D $AMSBIN/ams << EOF

Task TransitionStateSearch

TransitionStateSearch
   ReactionCoordinate
      Dihedral  3 1 2 6    0.3
      Dihedral  3 1 2 8    0.3
      Dihedral  3 1 2 7    0.3
      Dihedral  5 1 2 6    0.3
      Dihedral  5 1 2 8    0.3
      Dihedral  5 1 2 7    0.3
      Dihedral  4 1 2 6    0.3
      Dihedral  4 1 2 8    0.3
      Dihedral  4 1 2 7    0.3
   End
End

GeometryOptimization
   Convergence Energy=1.25e-6 Gradients=1.e-5
End

Properties
   NormalModes true
End

System
   Atoms
      C       0.000000000000       0.000000000000       0.767685465031
      C       0.000000000000       0.000000000000      -0.767685465031
      H       0.964354016767       0.347635559279       1.177128271450
      H      -0.181115782790      -1.008972856410       1.177128271450
      H      -0.783238233981       0.661337297125       1.177128271450
      H      -0.500471876676       0.894626767091      -1.177128271450
      H      -0.524533568868      -0.880734742626      -1.177128271450
      H       1.025005445540      -0.013892024465      -1.177128271450
   End
   Lattice
      50.0  0.0  0.0
      0.0  50.0  0.0
      0.0   0.0 50.0
   End
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
EndEngine

EOF