#! /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