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.


$ADFBIN/adf <<eor
  Title Calculate Bader analysis for benzene-radical
  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
  Basis
    Type TZ2P
    Core none
    CreateOutput none
  End
  UNRESTRICTED
  CHARGE 0  1
  BECKEGRID
     Quality good
  End
  CONCEPTUALDFT
    AnalysisLevel Full
    Electronegativity true
  End
  Symmetry NOSYM
  XC
     GGA PBE
  END
  NOPRINT logfile
eor