#! /bin/sh
# Compute the approximate initial hessian using DFTB:
AMS_JOBNAME=InitialHessian $AMSBIN/ams <<eor
System
atoms
C 0.049484 0.042994 0.000000
H -0.068980 0.638928 -0.915972
H -0.068980 0.638928 0.915972
H -0.841513 -0.626342 0.000000
H 0.555494 -1.148227 0.000000
Hg 2.303289 -0.007233 0.000000
Cl 4.429752 0.776056 0.000000
Cl 1.342057 -2.676083 0.000000
end
Symmetrize Yes
end
Task SinglePoint
Properties
NormalModes Yes
End
Engine DFTB
Model GFN1-xTB
EndEngine
eor
# A ZORA scalar relativistic Transition State calculation using the
# initial hessian computed by DFTB
AMS_JOBNAME=TS $AMSBIN/ams <<eor
LoadSystem
File InitialHessian.results/dftb.rkf
End
EngineDebugging
NeverQuiet True
End
Task TransitionStateSearch
GeometryOptimization
Convergence
Energy 1.25e-6
End
InitialHessian
Type FromFile
File InitialHessian.results/dftb.rkf
End
End
Properties
PESPointCharacter Yes
End
Engine ADF
Title Transition State: CH4 + HgCl2 <==> CH3HgCl + HCl
basis
Type TZP
Core Small
PerAtomType Symbol=Cl File=TZP/Cl.2p
end
relativity
level scalar
formalism ZORA
end
EndEngine
eor