Example: QTAIM Reactivity¶

#!/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