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.