Example: Numerical Frequencies, spin-orbit coupled ZORA: UF6¶

Download Freq_UF6.run

#!/bin/sh

# Optimization and frequencies for scalar relativistic ZORA

AMS_JOBNAME=SR_GO $AMSBIN/ams <<eor
System
  atoms
     U  0.00000  0.00000  0.00000
     F  2.00000  0.00000  0.00000
     F -2.00000  0.00000  0.00000
     F  0.00000  2.00000  0.00000
     F  0.00000 -2.00000  0.00000
     F  0.00000  0.00000  2.00000
     F  0.00000  0.00000 -2.00000
  end
end

Task GeometryOptimization

GeometryOptimization
  Convergence Gradients=1E-4
End

Engine ADF
  title UF6 geometry optimization + freq: scalar ZORA
  beckegrid quality=good
  basis type=TZP
  relativity
    level scalar
    formalism ZORA
  end
EndEngine
eor


AMS_JOBNAME=SR_Freq $AMSBIN/ams <<eor
LoadSystem
  File SR_GO.results/adf.rkf
End

Task SinglePoint

Properties
  NormalModes Yes
End

LoadEngine SR_GO.results/adf.rkf
eor



# # Optimization and frequencies for spinorbit ZORA

AMS_JOBNAME=SO_GO $AMSBIN/ams <<eor
System
  atoms
     U  0.00000  0.00000  0.00000
     F  2.00000  0.00000  0.00000
     F -2.00000  0.00000  0.00000
     F  0.00000  2.00000  0.00000
     F  0.00000 -2.00000  0.00000
     F  0.00000  0.00000  2.00000
     F  0.00000  0.00000 -2.00000
  end
end

Task GeometryOptimization

GeometryOptimization
  Convergence Gradients=1E-4
End

Engine ADF
  title UF6 geometry optimization + freq: spinorbit ZORA
  beckegrid quality=good
  basis type=TZP
  relativity
    level spin-orbit
    formalism ZORA
  end
EndEngine
eor


AMS_JOBNAME=SO_Freq $AMSBIN/ams <<eor
LoadSystem
  File SO_GO.results/adf.rkf
End

Task SinglePoint

Properties
  NormalModes Yes
End

NormalModes
  Displacements Symmetric
End

LoadEngine SO_GO.results/adf.rkf
eor