#!/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