Example: Transition-State search using initial Hessian
******************************************************

"Download COChainFreqTS.run"

   #! /bin/sh

   # This example demonstrates in the first step how to calculate the Hessian.
   # The second run uses the pre-calculated Hessian and performs a transition
   # state search along the frequency mode with the smallest frequency.


   # First run: Calculate Hessian
   # ============================

   AMS_JOBNAME=hessian $AMSBIN/ams << EOF

      Task SinglePoint

      Properties
         Hessian True
      End

      System
         Atoms
            C  0.0  0.0  0.0
            O  1.5  0.5  0.0
         End
         Lattice
            3.2  0.0  0.0
         End
      End

      Engine Band
         Basis Type=DZP
         KSpace Quality=Good
      EndEngine

   EOF


   # Second run: TS search with initial Hessian
   # ==========================================

   AMS_JOBNAME=TS $AMSBIN/ams << EOF

      Task TransitionStateSearch

      System
         Atoms
            C  0.0  0.0  0.0
            O  1.5  0.5  0.0
         End
         Lattice
            3.2  0.0  0.0
         End
      End

      GeometryOptimization
         Convergence Gradients=1.0e-4
         InitialHessian
            # Load the pre-calculated Hessian as the initial Hessian for the
            # transition state search using the Quasi-Newton based optimizer.
            Type FromFile
            File hessian.results/band.rkf
         End
      End

      Properties
         # Also calculate normal modes in the end, so we can see if we actually
         # found a transition state.
         NormalModes True
      End

      Engine Band
         Basis Type=DZP
         KSpace Quality=Good
      EndEngine

   EOF

