Bader Analysis (AIM)

Sample directory: adf/Bader/

Starting from the ADF2008.01 version in ADF one calculate Bader atomic charges using a grid based method. This is described in this example. 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.