#! /bin/sh

# Linear Transit (PES scan) 

AMS_JOBNAME=PES_Scan "$AMSBIN/ams" <<eor

Task PESScan
System
    Atoms
        C   0.00000000   0.00000000  -1.16013597 
        N   0.00000000   0.00000000   0.00000000 
        H   0.00000000   0.00000000   0.99666657 
    End
End

PESScan
    CalcPropertiesAtPESPoints Yes
    ScanCoordinate
        nPoints 10
        Angle 3 2 1 180.0 0
    End
End

Engine ADF 
    Basis 
        Type DZP
    End
EndEngine
eor

# Transition state search starting from highest point in PES scan (i.e. PESPoint(7))

AMS_JOBNAME=TS_search "$AMSBIN/ams" <<eor

Task TransitionStateSearch 

LoadSystem
  File PES_Scan.results/PESPoint(7).rkf
End

GeometryOptimization
  InitialHessian 
    Type Calculate
  End
  Convergence Gradients=0.00001
End

Properties
  NormalModes Yes
End

Engine ADF 
    Basis 
        Type DZP
    End
EndEngine
eor

# IRC from TS

AMS_JOBNAME=IRC "$AMSBIN/ams" <<eor

Task IRC 

LoadSystem
  File TS_search.results/adf.rkf
End

Engine ADF 
    Basis 
        Type DZP
    End
EndEngine
eor