Example: NMR Spin-spin coupling constants, hybrid PBE0: HF
**********************************************************

"Download CPL_HF_hybrid.run"

   #!/bin/sh


   # A calculation of NMR nuclear spin-spin coupling constants (NSCCs) for the
   # hybrid PBE0.

   # The hybrid PBE0 is chosen as exchange-correlation potential in the ADF
   # calculation. The key 'usespcode' is required for consistency reasons of the
   # PBE0 implementation in ADF and the kernel that is used in the 'CPL' program,
   # that calculates NMR spin-spin coupling constants. Symmetry should be NOSYM.
   # The basis sets used are specially optimized all-electron basis sets for NMR
   # spin-spin coupling calculations (in the directory
   # $AMSHOME/atomicdata/ZORA/jcpl), which have extra tight functions, compared to
   # a default ADF basis set. The integration accuracy is extra high (Quality
   # VeryGood).


   $AMSBIN/ams <<eor
   System
     atoms
        F 0.0000 0.0000 0.0000
        H 0.0000 0.0000 0.9170
     end
   end

   Task SinglePoint

   Engine ADF
     basis
       core None
       type ZORA/jcpl
     end
     beckegrid
       quality verygood
     end
     scf
       converge 1e-8 1e-7
     end
     symmetry nosym
     usespcode
     xc
       hybrid PBE0
     end
   EndEngine
   eor


   # The first call to cpl is as follows.
   # The key 'gga' is included to use the first-order GGA potential instead of the
   # first-order VWN potential. The Hartree-Fock part of the kernel is included
   # automatically if a hybrid potential is used in the ADF calculation.


   $AMSBIN/cpl <<eor
      adffile ams.results/adf.rkf
      gga
      nmrcoupling
      dso
      pso
      scf converge=1e-6 iterations=20 
         nuclei 1 2 
      End
   eor


   # The second CPL run also includes the spin-dipole (SD) term, through the SD
   # subkey, which is much more time-consuming.


   $AMSBIN/cpl <<eor
      adffile ams.results/adf.rkf
      gga
      nmrcoupling
      dso
      pso
      sd
      scf converge=1e-6 iterations=20
         nuclei 1 2
      End
   eor

