Example: Zeeman g-tensor¶

#!/bin/sh 

# Example for an ESR g-tensor calculation. More information in the documentation
# of ESR

# Be aware that this calculation must include the spin-orbit, relativistic
# approximation (Relativistic ZORA Spin)!

$AMSBIN/ams <<eor

Task SinglePoint

System
   Atoms
      Ti  0.0              0.0   0.0 
      F   0.0              1.78  0.0
      F  -1.541525218736  -0.89  0.0
      F   1.541525218736  -0.89  0.0
   end 
End

Engine Band 
   Title TiF3

   Relativity 
      Level Spin-Orbit
   End

   ESR 
      Enabled True
   end 

   Basis
      Type DZ
      Core None
   End
EndEngine 

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