Example: CEBE 1s Iodine in HI
*****************************

"Download CEBE_HI.run"

   #! /bin/sh

   # Spin-orbit coupled relativistic ZORA, X2C, and RA-X2C
   # are compared in this example for the calculation of 
   # Core Electron Binding Energies (CEBEs).
   # In this case the CEBE of the 1s of Iodine in the molecule HI.
   # For such calculations X2C or RA-X2C is recommended.
   # Note, for more accurate calculations one should increase the basis set.
   # In this example the LDA functional is used.

   # Results of this example will show that for X2C the CEBE is around 33.211 keV
   # and for RA-X2C the CEBE is around 33.202 keV.
   # If one increases the basis set (especially in the core region), for example, with a QZ4P basis set,
   # the results obtained with X2C and RA-X2C will be much closer.

   # In case of ZORA, without the scaled ZORA energy correction
   # the CEBE in this case is around 34.515 keV, much larger than the results with X2C or RA-X2C.
   # If one includes the scaled ZORA energy correction (can be found in the output)
   # the CEBE in case of ZORA is around 33.238 keV.

   # NOTE: The scaled ZORA energy correction should only be used to compare two calculations
   # in which the only difference in the calculation is the electron configuration.
   # Then the difference in energy of this term should be added to the difference in energy of
   # the two electron configurations.
   # This term should not be used otherwise.
   # In practice it is useful only for core excitation energy calculations.

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

   AMS_JOBNAME=HI_$f $AMSBIN/ams <<eor
   System
     atoms
        H 0.0 0.0 0.000
        I 0.0 0.0 1.609 
     end
   end

   Task SinglePoint

   Engine ADF
     basis
       core None
       type DZ
     end
     numericalquality good
     relativity
       level spin-orbit
       formalism $f
     end
     nuclearmodel gaussian
   EndEngine
   eor

   AMS_JOBNAME=HI_core_$f $AMSBIN/ams <<eor
   System
     atoms
        H 0.0 0.0 0.000
        I 0.0 0.0 1.609 
     end
     charge 1
   end

   Task SinglePoint

   Engine ADF
     basis
       core None
       type DZ
     end
     numericalquality good
     relativity
       level spin-orbit
       formalism $f
       SpinOrbitMagnetization NonCollinear
     end
     unrestricted
     symmetry nosym
     irrepoccupations
       A1/2 1 0 52
     end
     nuclearmodel gaussian
   EndEngine
   eor
   done
