Example: NMR Spin-spin coupling constants, finite nucleus: PbH4
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"Download PbH4_finitenuc.run"

   #!/bin/sh


   # Example for a finite nucleus calculation and the calculation of NMR spin-spin
   # coupling constants.

   # One of the quality-determining factors for the calculation of NMR coupling
   # constants is the chosen basis set, especially one needs enough tight s
   # functions. If one has a large enough basis set in the core region one can see
   # an effect of using a finite size of the nucleus instead of a point nucleus,
   # especially for heavy nuclei. Such large basis sets can be found for some
   # elements in $AMSRESOURCES/ADF/ZORA/jcpl, which are basis sets especially designed
   # for NMR spin-spin coupling calculations. In this example first a basis set for
   # Pb is made which has many tight s functions. The file can be found in the 
   # example directory



   # The large basis set for Pb is used in ADF calculations on PbH4 and the
   # calculation of the NMR spin-spin coupling constants.


   AMS_JOBNAME=PbH4 $AMSBIN/ams <<eor
   System
     atoms
        Pb      0.000000      0.000000      0.000000
        H     -1.023703      1.023703      1.023703
        H      1.023703     -1.023703      1.023703
        H     -1.023703     -1.023703     -1.023703
        H      1.023703      1.023703     -1.023703
     end
   end

   Task SinglePoint

   Engine ADF
     beckegrid
       quality verygood
     end
     basis
       Core None
       Type DZP
       PerAtomType Symbol=Pb File=$AMSHOME/examples/adf/PbH4_finitenuc/Pb
       CreateOutput Yes
     end
     nuclearmodel Gaussian
     print Nuclei
     relativity
       level scalar
       formalism ZORA
     end
     save TAPE10
     scf
       converge 1.0e-8 1.0e-6
       iterations 100
     end
     usespcode
     xc
       gga PBE
     end
   EndEngine
   eor

   ## end scalar run, now do the coupling constant

   $AMSBIN/cpl <<eor
   adffile PbH4.results/adf.rkf
   tape10file PbH4.results/TAPE10
   gga
   Print Nuclei
   nmrcoupling
    scf converge=1e-5 iterations=25
    nuclei 1 2
   end
   eor

