Example: NBO analyse H2O¶

#!/bin/sh

AMS_JOBNAME=water $AMSBIN/ams << EOF

Task SinglePoint

System
   Atoms [Bohr]
      O   0.0000000000   0.0000000000   0.0000000000
      H   1.7007535125   0.0000000000   0.0000000000
      H  -0.2953327481   1.6749152451   0.0000000000
   End
End

Properties
   BondOrders yes
End

Engine DFTB
   Model SCC-DFTB
   ResourcesDir DFTB.org/mio-1-1
   Properties
      NBOInput yes
   End
EndEngine

EOF

echo " "
echo " "
echo "Contents of water.results/dftb-nboInput.FILE47 ="
echo " "
cat water.results/dftb-nboInput.FILE47

$AMSBIN/gennbo6 water.results/dftb-nboInput.FILE47

echo " "
echo " "
echo "Contents of dftbnbo.37 = "
echo " "
cat dftbnbo.37

echo " "
echo " "
echo "Contents of dftbnbo.39 ="
echo " "
cat dftbnbo.39

echo " "
echo " "
echo "Contents of dftbnbo.49 ="
echo " "
cat dftbnbo.49