Example: NMR¶

#! /bin/sh

# With the NMR key block you can specify for which atom you want the shielding
# tensor.

# Be aware that the NMR option is not implemented for the frozen core
# approximation, hence one must set option core of the Basis key block
# to NONE.

$ADFBIN/ams <<eor

Task SinglePoint 

System
   Atoms 
      C      -0.638348981     0.000000000     0.424302756
      C       0.638348981     0.000000000    -0.424302756
      H      -0.638348981     0.889974570     1.053624029
      H      -0.638348981    -0.889974570     1.053624029
      H       0.638348981     0.889974570    -1.053624029
      H       0.638348981    -0.889974570    -1.053624029
   End

   Lattice 
      2.553395923     0.000000000     0.000000000
   end 
End

Engine Band 
   NMR
      Enabled True
      nmratom 1
      ms0 1.
   end

   XC
      GGA Always Becke Perdew
   end

   Dependency
      Basis 1e-10
   End

   Kspace 
      Symmetric KInteg=3
   End 
   Integration
      Accint 5
   End

   Basis
      Type TZ2P
      Core NONE
   End
EndEngine 

eor