#! /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