Example: Single point for multiple xyz files: Bakerset

Download BakersetSP.run

In this example you will find how to use adfprep to run a particular job (a single point calculation in this case) for all molecules in the Baker set. The molecules are simply xyz files and contain no ADF specific information. adfreport is used to collect the resulting bonding energies.

rm -f runset
for f in $ADFHOME/examples/adf/BakersetSP/Bakerset/*.xyz
  "$ADFBIN/adfprep" -t SP -i 2.5 -b DZ -c Large -m "$f" -j `basename $f .xyz` runset

chmod +x runset

echo Results
ls -t -1 *.t21 | while read f
    "$ADFBIN/adfreport" "$f" BondingEnergy
echo Ready