#! /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