Example: Single point for multiple xyz files: Bakerset¶
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 $ADFHOME/examples/adf/BakersetSP/Bakerset/*.xyz do "$ADFBIN/adfprep" -t SP -i 2.5 -b DZ -c Large -m "$f" -j `basename $f .xyz` runset done chmod +x runset ./runset echo Results ls -t -1 *.t21 | while read f do "$ADFBIN/adfreport" "$f" BondingEnergy done echo Ready