Example: QTAIM Reactivity
*************************

"Download Bader_Reactivity.run"

   #!/bin/sh


   # With the CONCEPTUALDFT input block the ADF program will calculate 
   # certain conceptual DFT descriptors,
   # such as atomic Fukui functions f+ and f-, the Koopmans dual descriptor, the
   # Jenkin's metallicity and the atomic electronegativity by integrating
   # corresponding properties over the atomic basin. Besides, MO populations per
   # basin, the localization and delocalization indices (LI/DI), and the matrix of
   # the condensed linear response function are computed.
   # ConceptualDFT requires the symmetry to be NOSYM.


   $AMSBIN/ams <<eor
     Task SinglePoint

     System
       Atoms
         C       1.06434610      -0.70982731      -0.00004522
         C      -0.17846421      -1.32042953      -0.00163715
         C      -0.19884953      -2.73466243      -0.00296149
         C       1.00825259      -3.45497625      -0.00262955
         C       2.24377213      -2.78457605      -0.00098836
         C       2.28117568      -1.37069091       0.00034973
         H      -1.10692850      -0.74587638      -0.00187350
         H      -1.15592647      -3.26173790      -0.00423999
         H       0.98594687      -4.54659148      -0.00365721
         H       3.17851894      -3.35030989      -0.00073866
         H       3.23233560      -0.83454684       0.00163171
       End
     End

     Engine ADF 
       Title Calculate Bader analysis for benzene-radical
       basis
         Type TZ2P
         Core none
       End
       Unrestricted
       SpinPolarization  1
       BeckeGrid
          Quality good
       End
       ConceptualDFT
         AnalysisLevel Full
         Electronegativity true
       End
       Relativity 
         Level None # QTAIM energies are incompatible with the Scalar-ZORA relativistic model
       End 
       Symmetry NOSYM
       XC
          GGA PBE
       END
     EndEngine
   eor
                                    
