# Example: TS search starting from 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 $ADFBIN/ams << EOF Task SinglePoint Properties Hessian True End System Atoms C 0.0 0.0 0.0 O 1.5 0.0 0.0 End Lattice 3.2 0.0 0.0 End End Engine Band Basis Type=DZP KSpace Quality=Good EndEngine EOF # Second run: TS search with initial Hessian # ========================================== AMS_JOBNAME=TS$ADFBIN/ams << EOF

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

GeometryOptimization
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