Example: ZORA, X2C and RA-X2C: HgI2 = Hg + I2
*********************************************

"Download HgI2.run"

   #! /bin/sh


   # The scalar relativistic ZORA, scalar relativistic X2C, and scalar relativistic
   # RA-X2C are compared in this example for the bond dissociation energy of HgI2
   # in Hg and I2. The division between scalar and spin-orbit relativistic effects
   # is somewhat arbitrary and depends on the method of separation. Thus the scalar
   # relativistic results of X2C and RA-X2C will be different even in the basis set
   # limit. However, the differences for bond energies are not so large. The
   # results for scalar relativistic ZORA are often closer to scalar relativistic
   # RA-X2C, than to scalar relativistic X2C.

   for f in "ZORA" "X2C" "RA-X2C"
   do

   AMS_JOBNAME=HgI2_$f $AMSBIN/ams <<eor
   System
     atoms
        Hg 0 0  0
        I  0 0  2.554
        I  0 0 -2.554
     end
   end

   Task SinglePoint

   Engine ADF
     basis
       core None
       type ZORA/DZ
     end
     numericalquality good
     relativity
       level scalar
       formalism $f
     end
     xc
       gga bp86
     end
   EndEngine
   eor

   AMS_JOBNAME=I2_$f $AMSBIN/ams <<eor
   System
     atoms
        I  0 0  1.333
        I  0 0 -1.333
     end
   end

   Task SinglePoint

   Engine ADF
     basis
       core None
       type ZORA/DZ
     end
     numericalquality good
     relativity
       level scalar
       formalism $f
     end
     xc
       gga bp86
     end
   EndEngine
   eor

   done
