Example: Analysis of NaCl using ionic fragments: Na+ and Cl-
************************************************************

"Download NaCl_ionicbonding.run"

   #! /bin/sh


   # This example illustrates advanced usage of the bond energy decomposition
   # scheme used in ADF.

   # This example shows the energy decomposition analysis of NaCl with
   # ionic fragments: Na+ and Cl-
   # See also the example with neutral fragments: Na and Cl, both open shell atoms
   #
   # If the key REMOVEALLFRAGORBITALS is used one can approximately
   # see what the electrostatic effect is on the fragment orbitals if one places
   # the two ions together.
   #
   # Another way to see what the electrostatic effect is on the fragment orbitals is
   # to use the key 'PRINT FMATSFO' in the full molecule calculation, where one can
   # look at the expectation value of the Fock matrix of a fragment orbital in the
   # presence of the other fragment.


   AMS_JOBNAME=Cl_min $AMSBIN/ams <<eor
   System
     atoms
        Cl  0.0 0.0 0.0
     end
     charge -1
   end

   Task SinglePoint

   Engine ADF
     basis
       core None
       type TZ2P
       CreateOutput Yes
     end
     numericalquality Good
     relativity
       level scalar
       formalism ZORA
     end
     xc
       gga BECKE PERDEW
     end
   EndEngine
   eor

   AMS_JOBNAME=Na_plus $AMSBIN/ams <<eor
   System
     atoms
        Na 0.0 0.0 0.0
     end
     charge 1
   end

   Task SinglePoint

   Engine ADF
     basis
       core None
       type TZ2P
       CreateOutput Yes
     end
     numericalquality Good
     relativity
       level scalar
       formalism ZORA
     end
     xc
       gga BECKE PERDEW
     end
   EndEngine
   eor

   AMS_JOBNAME=NaCl_es $AMSBIN/ams <<eor
   System
     atoms
        Na  0.0 0.0 0.0   adf.f=Na
        Cl  0.0 0.0 2.361 adf.f=Cl
     end
   end

   Task SinglePoint

   Engine ADF
     eprint
       orbpop 20  20
       end
       sfo eig ovl
     end
     fragments
        Na  Na_plus.results/adf.rkf
        Cl  Cl_min.results/adf.rkf
     end
     numericalquality Good
     relativity
       level scalar
       formalism ZORA
     end
     removeallfragvirtuals
     title ionic bonding
     xc
       gga BECKE PERDEW
     end
   EndEngine
   eor


   AMS_JOBNAME=NaCl $AMSBIN/ams <<eor
   System
     atoms
        Na 0.0 0.0 0.0 adf.f=Na
        Cl  0.0 0.0 2.361 adf.f=Cl
     end
   end

   Task SinglePoint

   Engine ADF
     eprint
       orbpop 20  20
       end
       sfo eig ovl
     end
     fragments
        Na  Na_plus.results/adf.rkf
        Cl  Cl_min.results/adf.rkf
     end
     numericalquality Good
     relativity
       level scalar
       formalism ZORA
     end
     title ionic bonding
     xc
       gga BECKE PERDEW
     end
   EndEngine
   eor
