Example: adf2aim: convert an ADF adf.rkf to WFN format (for Bader analysis)
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"Download AIM_HF.run"

   #! /bin/sh


   # One can calculate Bade atomic charges and other Atoms in Molecule properties
   # directly in ADF using a grid based method, see also an example that uses the
   # grid based method. Another possibility for Bader's analysis, an example is
   # described here, is to use the adf2aim utility such that a third party program
   # Xaim can be used.

   # The ADF utility adf2aim (original name rdt21, now part of the ADF package)
   # developed by Xavi Lopez, Engelber Sans and Carles Bo converts an ADF adf.rkf to
   # WFN format (for Bader analysis).

   # The WFN file is an input file for the third party program Xaim (see
   # http://www.quimica.urv.es/XAIM for details), which is a graphical user
   # interface to programs that can perform the Bader analysis.

   # Usage of adf2aim:


   AMS_JOBNAME=HF $AMSBIN/ams <<eor
   System
     atoms
        H  0.000  0.000  0.000
        F  0.000  0.000  0.917
     end
   end

   Task SinglePoint

   Engine ADF
   EndEngine
   eor

   $AMSBIN/adf2aim HF.results/adf.rkf
   echo ""
   echo 'Contents of rdt21.res:'
   cat rdt21.res | grep -v RunTime
   echo 'Contents of WFN:'
   cat WFN | grep -v RunTime

   rm rdt21.res WFN


   # In an unrestricted calculation adf2aim will ask if the MOs should be split in
   # two files. In this example the answer is yes (y).


   AMS_JOBNAME=HF_unrestricted $AMSBIN/ams <<eor
   System
     atoms
        H  0.000  0.000  0.000
        F  0.000  0.000  0.917
     end
   end

   Task SinglePoint

   Engine ADF
     spinpolarization 0
     unrestricted Yes
   EndEngine
   eor

   $AMSBIN/adf2aim HF_unrestricted.results/adf.rkf <<eor
   y
   eor

   echo ""
   echo 'Contents of rdt21.res:'
   cat rdt21.res| grep -v RunTime
   echo 'Contents of WFN-alpha:'
   cat WFN-alpha| grep -v RunTime
   echo 'Contents of WFN-beta:'
   cat WFN-beta| grep -v RunTime
