Example: QTAIM Analysis
***********************

"Download Bader.run"

   #! /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
