Example: Asymptotically correct XC potentials: CO
*************************************************

"Download CO_model.run"

   #!/bin/sh


   # For property calculations, XC potentials with asymptotically correct (-1/r)
   # behavior outside the molecule, the results tend to be superior to regular LDA
   # or GGA calculations. This is especially true for small molecules and for
   # properties that depend heavily on the proper description of the outer region
   # of the molecule. In the example, all-electron basis sets are used. This is
   # mandatory for the SAOP potential.

   # In the first example, excitation energies are calculated with the GRACLB
   # potential. This potential requires one number as argument: the experimental
   # ionization potential in atomic units. This number can be either based on an
   # experimental value, or on previous GGA total energy calculations.


   AMS_JOBNAME=GRACLB $AMSBIN/ams <<eor
   System
     symmetrize
     atoms
        O  0             0   0
        C  1.128205364   0   0
     end
   end

   Task SinglePoint

   Engine ADF
     title CO excitations grac potential
     beckegrid
       quality good
     end
     excitations
       lowest 10
       onlysing
     end
     basis
       core None
       type TZ2P
     end
     xc
       model GRACLB 0.515
     end
   EndEngine

   eor


   # The same calculation with the SAOP XC potential would differ in the XC block
   # only:


   AMS_JOBNAME=SAOP $AMSBIN/ams <<eor
   System
     symmetrize
     atoms
        O  0             0   0
        C  1.128205364   0   0
     end
   end

   Task SinglePoint

   Engine ADF
     title CO excitations SAOP
     beckegrid
       quality good
     end
     excitations
       lowest 10
       onlysing
     end
     basis
       core None
       type TZ2P
     end
     xc
       model SAOP
     end
   EndEngine

   eor


   # SAOP depends on the orbitals which makes it more expensive to evaluate than
   # GRAC for large molecules, but is much easier to use, since it does not require
   # an ionization potential parameter as input.

