Example: Bader Analysis (AIM)¶
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 BADER input key the ADF program will calculate Bader charges (AIM charges) using a grid based method.
$ADFBIN/adf <<eor
Title Calculate Bader analysis for water
Atoms
O 0.000000 0.000000 -0.001658
H -0.769048 0.000000 0.595209
H 0.769048 0.000000 0.595209
End
Basis
Type TZP
Core none
End
Bader
End Input
eor
Next a similar calculation for ferrocene is given, which is not repeated here.