Example: BSSE correction
************************

"Download BSSE.run"

   #!/bin/bash

   # This example shows how to calculate the basis set superposition error for the
   # interaction of CO with H2. In this shell script we loop over progressively
   # better basis sets.

   for bas in DZ TZ2P QZ4P
   do

   $AMSBIN/ams <<eor
   Task SinglePoint
   System
     Atoms [Bohr] 
       C 0 0 0
       O 2.13 0 0
       H 0 0 6
       H 1.5 0 6
     End
   End

   Engine Band
     Basis
       Type $bas
     End
   EndEngine
   eor

   ECOH2=`$AMSBIN/amsreport  ams.results/band.rkf -r 'Bond energies%final bond energy'`
   rm -r ams.results

   $AMSBIN/ams <<eor 
   Task SinglePoint
   System
     Atoms [Bohr]
       H 0 0 6
       H 1.5 0 6
     End
   End

   Engine Band
     Basis
       Type $bas
     End
   EndEngine

   eor

   EH2=`$AMSBIN/amsreport  ams.results/band.rkf -r 'Bond energies%final bond energy'`
   rm -r ams.results


   $AMSBIN/ams <<eor 
   Task SinglePoint
   System
     Atoms [Bohr]
       Gh.C 0 0 0
       Gh.O 2.13 0 0
       H 0 0 6
       H 1.5 0 6
     End
   End

   Engine Band
     Basis
       Type $bas
     End
   EndEngine

   eor

   EH2_GHOST_CO=`$AMSBIN/amsreport  ams.results/band.rkf -r 'Bond energies%final bond energy'`
   rm -r ams.results


   $AMSBIN/ams <<eor
   Task SinglePoint
   System
     Atoms [Bohr]
       C 0 0 0
       O 2.13 0 0
     End
   End

   Engine Band
     Basis
       Type $bas
     End
   EndEngine

   eor

   ECO=`$AMSBIN/amsreport  ams.results/band.rkf -r 'Bond energies%final bond energy'`
   rm -r ams.results


   $AMSBIN/ams <<eor
   Task SinglePoint
   System
     Atoms [Bohr]
       C 0 0 0
       O 2.13 0 0
       Gh.H 0 0 6
       Gh.H 1.5 0 6
     End
   End

   Engine Band
     Basis
       Type $bas
     End
   EndEngine

   eor

   ECO_GHOST_H2=`$AMSBIN/amsreport  ams.results/band.rkf -r 'Bond energies%final bond energy'`
   rm -r ams.results


   EV=27.212
   echo "Start report"
   echo "basis set: $bas"
   echo "H2 + CO : $ECOH2"
   echo "H2 : $EH2"
   echo "H2 (with ghost CO) : $EH2_GHOST_CO"
   echo "CO : $ECO"
   echo "CO (with ghost H2) : $ECO_GHOST_H2"
   BSSEEV=`$AMSBIN/amspython -c "print (( $EH2 - $EH2_GHOST_CO + $ECO - $ECO_GHOST_H2 ) *$EV)"`
   echo "BSSE correction: $BSSEEV (eV)"
   BOND1EV=`$AMSBIN/amspython -c "print (( $ECOH2 - $EH2 - $ECO ) *$EV)"`
   BOND2EV=`$AMSBIN/amspython -c "print ($BOND1EV + $BSSEEV)"`
   echo "Bond energy: $BOND1EV (eV)"
   echo "Bond energy + BSSE: $BOND2EV (eV)"
   echo "End report"

   done
