Example: adf2aim: convert an ADF adf.rkf to WFN format (for Bader analysis)¶

#! /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