Example: BSSE correction

Download BSSE.run

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.

#!/bin/bash


for bas in DZ TZ2P QZ4P
do

core=Large


$ADFBIN/band <<EOF

Atoms
C 0 0 0
O 2.13 0 0
H 0 0 6
H 1.5 0 6
End


BasisDefaults
  BasisType $bas
  Core $core
End


end input

EOF

ECOH2=`$ADFBIN/adfreport  RUNKF -r 'Bond energies%final bond energy'`

rm RUNKF

$ADFBIN/band <<EOF

Atoms
H 0 0 6
H 1.5 0 6
End


BasisDefaults
  BasisType $bas
  Core $core
End


end input

EOF

EH2=`$ADFBIN/adfreport  RUNKF -r 'Bond energies%final bond energy'`


rm RUNKF

$ADFBIN/band <<EOF

Atoms
Gh.C 0 0 0
Gh.O 2.13 0 0
H 0 0 6
H 1.5 0 6
End


BasisDefaults
  BasisType $bas
  Core $core
End


end input

EOF

EH2_GHOST_CO=`$ADFBIN/adfreport  RUNKF -r 'Bond energies%final bond energy'`



rm RUNKF

$ADFBIN/band <<EOF

Atoms
C 0 0 0
O 2.13 0 0
End


BasisDefaults
  BasisType $bas
  Core $core
End


end input

EOF

ECO=`$ADFBIN/adfreport  RUNKF -r 'Bond energies%final bond energy'`

rm RUNKF

$ADFBIN/band <<EOF

Atoms
C 0 0 0
O 2.13 0 0
Gh.H 0 0 6
Gh.H 1.5 0 6
End


BasisDefaults
  BasisType $bas
  Core $core
End


end input

EOF

ECO_GHOST_H2=`$ADFBIN/adfreport  RUNKF -r 'Bond energies%final bond energy'`

rm RUNKF

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) : $ECO_GHOST_H2"
BSSEEV=`$ADFBIN/startpython -c "print ( $EH2 - $EH2_GHOST_CO + $ECO - $ECO_GHOST_H2 ) *$EV"`
echo "BSSE correction: $BSSEEV (eV)"
BOND1EV=`$ADFBIN/startpython -c "print ( $ECOH2 - $EH2 - $ECO ) *$EV"`
BOND2EV=`$ADFBIN/startpython -c "print $BOND1EV + $BSSEEV"`
echo "Bond energy: $BOND1EV (eV)"
echo "Bond energy + BSSE: $BOND2EV (eV)"
echo "End report"

done