Example: QTAIM Analysis¶
#! /bin/sh
# The Bader atomic charges are calculated using a grid based method. Another
# possibility for Bader's analysis is to use the adf2aim utility such that a
# third party program Xaim can be used.
# With the QTAIM input block the ADF program will calculate Bader charges (AIM
# charges) using a grid based method.
AMS_JOBNAME=water $AMSBIN/ams <<eor
Task SinglePoint
System
Atoms
O 0.000000 0.000000 -0.001658
H -0.769048 0.000000 0.595209
H 0.769048 0.000000 0.595209
End
End
Engine ADF
Title Calculate Bader analysis for water
basis
Type TZP
Core none
End
QTAIM
AnalysisLevel Extended
Spacing 0.1
End
EndEngine
eor
# Next a similar calculation for ferrocene is given
AMS_JOBNAME=ferrocene $AMSBIN/ams <<eor
Task SinglePoint
System
Symmetrize Yes
Atoms
Fe 0.000000 0.000000 0.000000
C 1.215650 0.000000 1.600813
C 0.375656 -1.156152 1.600813
C -0.983481 -0.714541 1.600813
C -0.983481 0.714541 1.600813
C 0.375656 1.156152 1.600813
C 1.215650 0.000000 -1.600813
C 0.375656 1.156152 -1.600813
C -0.983481 0.714541 -1.600813
C -0.983481 -0.714541 -1.600813
C 0.375656 -1.156152 -1.600813
H 2.310827 0.000000 1.629796
H 0.714085 -2.197727 1.629796
H -1.869498 -1.358270 1.629796
H -1.869498 1.358270 1.629796
H 0.714085 2.197727 1.629796
H 2.310827 0.000000 -1.629796
H 0.714085 2.197727 -1.629796
H -1.869498 1.358270 -1.629796
H -1.869498 -1.358270 -1.629796
H 0.714085 -2.197727 -1.629796
End
End
Engine ADF
Title Calculate Bader analysis for ferrocene
basis
Type TZP
Core none
End
QTAIM
AnalysisLevel Extended
End
NumericalQuality Good
EndEngine
eor