Example: NMR Chemical Shifts: HgMeBr
************************************

Three examples: a non-relativistic, a ZORA scalar relativistic, and a
ZORA Spin-Orbit coupled one.

"Download HgMeBr_pnr.run"

   #!/bin/sh


   # NMR data are computed for the 1st and 3rd nucleus only. The UIK subkey is used
   # to indicate that certain terms are to be included in the 'U-matrix', which
   # goes into the first-order change of the MO's due to the applied magnetic
   # field. See the documentation for more information.

   # The 'BEST' specification means the best (recommended) options for each
   # relativistic option are included for this sub key. In a non-relativistic run
   # it has no meaning. In a spin-orbit run it would include the ZORA Spin-Orbit
   # terms for a ZORA calculation.

   $AMSBIN/ams <<eor
   System
     atoms
        Hg  0.0                 0.0                 0.0
        Br  0.0                 0.0                -2.406
        C   0.0                 0.0                 2.074
        H   1.0289885545161663  0.0                 2.4628220089896287
        H  -0.5144942772580832  0.8911302284144289  2.4628220089896287
        H  -0.5144942772580832 -0.8911302284144289  2.4628220089896287
     end
   end

   Task SinglePoint

   Engine ADF
     title HgMeBr
     basis
       Core Small
       Type DZ
       PerAtomType Symbol=C Core=None
     end
     noprint SFO, Frag, Functions
     numericalquality Good
     save TAPE10
     xc
       gga PW91
     end
     Relativity
       Level None
     End
   EndEngine
   eor

   $AMSBIN/nmr << eor
   tape10file ams.results/TAPE10
   adffile ams.results/adf.rkf
   NMR
     OUT ISO
     U1K BEST
     NUC 1 3
   END
   eor

"Download HgMeBr_zsc.run"

   #!/bin/sh


   $AMSBIN/ams <<eor
   System
     atoms
        Hg  0.0                 0.0                 0.0
        Br  0.0                 0.0                -2.406
        C   0.0                 0.0                 2.074
        H   1.0289885545161663  0.0                 2.4628220089896287
        H  -0.5144942772580832  0.8911302284144289  2.4628220089896287
        H  -0.5144942772580832 -0.8911302284144289  2.4628220089896287
     end
   end

   Task SinglePoint

   Engine ADF
     title HgMeBr, scalar, ZORA
     basis
       core None
       type DZ
     end
     numericalquality Good
     relativity
       level scalar
       formalism ZORA
     end
     save TAPE10
     xc
       gga PW91
     end
   EndEngine
   eor

   $AMSBIN/nmr  <<eor
   tape10file ams.results/TAPE10
   adffile ams.results/adf.rkf
   NMR
     OUT ISO
     U1K BEST
     NUC 1 3
   END
   eor

"Download HgMeBr_zso.run"

   #!/bin/sh


   $AMSBIN/ams <<eor
   System
     atoms
        Hg  0.0                 0.0                 0.0
        Br  0.0                 0.0                -2.406
        C   0.0                 0.0                 2.074
        H   1.0289885545161663  0.0                 2.4628220089896287
        H  -0.5144942772580832  0.8911302284144289  2.4628220089896287
        H  -0.5144942772580832 -0.8911302284144289  2.4628220089896287
     end
   end

   Task SinglePoint

   Engine ADF
     title HgMeBr, spinorbit, ZORA
     basis
       core None
       type DZ
     end
     numericalquality Good
     relativity
       level spin-orbit
       formalism ZORA
     end
     save TAPE10
     symmetry NOSYM
     xc
       gga PW91
     end
   EndEngine
   eor

   $AMSBIN/nmr  <<eor
   tape10file ams.results/TAPE10
   adffile ams.results/adf.rkf
   NMR
     OUT ISO
     U1K BEST
     NUC 1 3
   END
   eor
   mv TAPE21 HgMeBr.t21
