Example: Hartree-Fock: HI
*************************

"Download HI_EFG.run"

   #! /bin/sh


   # Example shows a Hartree-Fock calculation with a non-relativistic, scalar relativistic ZORA,
   # and a spin-orbit coupled ZORA Hamiltonian. In this case ADF also calculates
   # the electric field gradient (EFG) at the H and I nuclei (keyword QTENS).

   # First the non-relativistic calculation.
   # Note that in this case the all-electron basis sets are obtained from the $AMSRESOURCES/ADF/ZORA directory

   # == non-relativistic ==


   AMS_JOBNAME=NR $AMSBIN/ams <<eor
   System
     atoms
        H 0 0 0
        I 0 0 1.609
     end
   end

   Task SinglePoint

   Engine ADF
     beckegrid
       quality good
     end
     basis
       core None
       type ZORA/TZ2P
       CreateOutput Yes
     end
     qtens
     xc
       hartreefock
     end
   EndEngine
   eor


   # == scalar relativistic ZORA ==

   # Next the scalar relativistic ZORA calculation. Note that in this case the all-electron basis sets are
   # also obtained from the $AMSRESOURCES/ADF/ZORA directory, but this is default place where the key BASIS will
   # search for basis sets in case of ZORA. ADF will also calculate the EFG including the small component density,
   # also called SR ZORA-4.

   AMS_JOBNAME=SR $AMSBIN/ams <<eor
   System
     atoms
        H 0 0 0
        I 0 0 1.609
     end
   end

   Task SinglePoint

   Engine ADF
     beckegrid
       quality good
     end
     basis
       core None
       type TZ2P
       CreateOutput Yes
     end
     qtens
     relativity
       level scalar
       formalism ZORA
     end
     xc
       hartreefock
     end
   EndEngine
   eor



   # == Relativistic Spinorbit ZORA ==

   # Next the spin-orbit coupled relativistic ZORA calculation. Note that in this case the all-electron basis sets are
   # also obtained from the $AMSRESOURCES/ADF/ZORA directory, but again this is default place where the key BASIS will search
   # for basis sets in case of ZORA. ADF will calculate the EFG including the small component density, also called ZORA-4.

   AMS_JOBNAME=SO $AMSBIN/ams <<eor
   System
     atoms
        H 0 0 0
        I 0 0 1.609
     end
   end

   Task SinglePoint

   Engine ADF
     beckegrid
       quality good
     end
     basis
       core None
       type TZ2P
       CreateOutput Yes
     end
     qtens
     relativity
       level spin-orbit
       formalism ZORA
     end
     xc
       hartreefock
     end
   EndEngine
   eor


   # == Relativistic Spinorbit ZORA with no symmetry ==

   # Should give the same results as with symmetry.

   AMS_JOBNAME=SO_nosym $AMSBIN/ams <<eor
   System
     atoms
        H 0 0 0
        I 0 0 1.609
     end
   end

   Task SinglePoint

   Engine ADF
     beckegrid
       quality good
     end
     basis
       core None
       type TZ2P
       CreateOutput Yes
     end
     qtens
     relativity
       level spin-orbit
       formalism ZORA
     end
     symmetry nosym
     xc
       hartreefock
     end
   EndEngine
   eor
