Example: NMR Chemical Shifts: HBr
*********************************

"Download HBr.run"

   #! /bin/sh


   # Computation of the NMR chemical shifts for HBr.


   # == Non-relativistic ==


   AMS_JOBNAME=NR $AMSBIN/ams <<eor
   System
     atoms
        H   .0000  .0000  .0000
        Br  .0000  .0000 1.4140
     end
   end

   Task SinglePoint

   Engine ADF
     basis CreateOutput=Yes
     save TAPE10
     title HBr non-relativistic
     xc
       gga Becke Perdew
     end
     zlmfit
       quality good
     end
     Relativity
       Level None
     End
   EndEngine
   eor

   # The TAPE21 result file and TAPE10 of ADF must be present under those names for
   # the NMR calculation
   # The NMR program uses mostly only one input (block) key NMR. The subkeys
   # specify what output is produced (OUT) and for which Nuclei the NMR data are
   # computed and printed (NUC). See the ADF manual.

   $AMSBIN/nmr <<eor
   tape10file NR.results/TAPE10
   adffile NR.results/adf.rkf
   NMR
     Out  TENS
     Nuc  1  2
   End
   eor

   rm logfile TAPE15


   # == Scalar relativistic ZORA (default) ==


   AMS_JOBNAME=SR $AMSBIN/ams <<eor
   System
     atoms
        H   .0000  .0000  .0000
        Br  .0000  .0000 1.4140
     end
   end

   Task SinglePoint

   Engine ADF
     basis CreateOutput=Yes

     save TAPE10
     title HBr scalar relativistic ZORA
     xc
       gga Becke Perdew
     end
     zlmfit
       quality good
     end
   EndEngine
   eor

   $AMSBIN/nmr <<eor
   tape10file SR.results/TAPE10
   adffile SR.results/adf.rkf
   NMR
     Out  TENS
     Nuc  1  2
   End
   eor

   rm logfile TAPE15


   # == Relativistic spin-orbit ZORA ==


   # Using Spin-Orbit implies that NOSYM symmetry must be used in the ADF
   # calculation: the NMR program cannot handle symmetry calculations in
   # combination with spin-orbit terms and will stop with an error message if you
   # try to do so.


   AMS_JOBNAME=SO $AMSBIN/ams <<eor
   System
     atoms
        H   .0000  .0000  .0000
        Br  .0000  .0000 1.4140
     end
   end

   Task SinglePoint

   Engine ADF
     basis CreateOutput=Yes
     relativity
       level spin-orbit
       formalism ZORA
     end
     save TAPE10
     symmetry NoSYM
     title HBr relativistic spinorbit ZORA
     xc
       gga Becke Perdew
     end
     zlmfit
       quality good
     end
   EndEngine
   eor


   $AMSBIN/nmr <<eor
    tape10file SO.results/TAPE10
    adffile SO.results/adf.rkf
    NMR
      U1K BEST
      OUT TENS
      NUC  1 2
    End
   eor

   rm logfile TAPE15

