Example: NMR
************

"Download PE-NMR.run"

   #! /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.

   $AMSBIN/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

      Relativity Level=None

      Basis
         Type TZ2P
         Core NONE
      End
   EndEngine 

   eor
