Example: Relativistic ZORA TS search: CH4 + HgCl2 <==> CH3HgCl + HCl¶

#! /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