#!/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