示例:糟糕的反应性

Download Bader_Reactivity.run

#!/bin/sh

# With the BADER input key the ADF program will calculate Bader charges (AIM
# charges) using a grid based method. If Reactivity is specified as an argument
# to the BADER keyword then certain conceptual DFT descriptors are calculated
# 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.


$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
End

UNRESTRICTED

CHARGE 0  1

BECKEGRID
   Quality good
End

Bader Reactivity

XC
   GGA PBE
END

NOPRINT logfile

eor