Example: Single point B2GPPLYP¶
Download Water_MeOH_B2GPPLYP.run
#! /bin/sh
# Dispersion corrected double hybrid calculation on
# a Water-Methanol complex using the double hybrid
# B2GPPLYP and standard settings
#
# First the fragments Water and MeOH are calculated.
# Next the bond energy of the Water-Methanol complex
# is calculated wrt to these fragments.
#
# Note that for the calculation of the Pauli repulsion
# term the MP2 part of the double hybrid is not included.
#
# Next the BSSE is calculated for Water and MeOH.
# If one uses a TZ2P instead of a DZP basis set,
# the BSSE corrections will be smaller.
"$ADFBIN/adf" <<eor
Basis
Core None
Type DZP
createoutput NONE
end
XC
DOUBLEHYBRID B2GPPLYP
Dispersion GRIMME3 BJDAMP
end
atoms
O -0.525330 -0.050971 -0.314517
H -0.942007 0.747902 0.011253
H 0.403697 0.059786 -0.073568
end
noprint logfile
eor
mv TAPE21 Water.t21
rm logfile
"$ADFBIN/adf" <<eor
Basis
Core None
Type DZP
createoutput NONE
end
XC
DOUBLEHYBRID B2GPPLYP
Dispersion GRIMME3 BJDAMP
end
atoms
O 2.316633 0.045501 0.071858
H 2.684616 -0.526577 0.749387
C 2.781638 -0.426129 -1.190301
H 2.350821 0.224965 -1.943415
H 3.867602 -0.375336 -1.264613
H 2.453296 -1.445999 -1.389381
end
noprint logfile
eor
mv TAPE21 MeOH.t21
rm logfile
"$ADFBIN/adf" <<eor
Fragments
Water Water.t21
MeOH MeOH.t21
end
XC
DOUBLEHYBRID B2GPPLYP
Dispersion GRIMME3 BJDAMP
end
atoms
O -0.525330 -0.050971 -0.314517 f=Water
H -0.942007 0.747902 0.011253 f=Water
H 0.403697 0.059786 -0.073568 f=Water
O 2.316633 0.045501 0.071858 f=MeOH
H 2.684616 -0.526577 0.749387 f=MeOH
C 2.781638 -0.426129 -1.190301 f=MeOH
H 2.350821 0.224965 -1.943415 f=MeOH
H 3.867602 -0.375336 -1.264613 f=MeOH
H 2.453296 -1.445999 -1.389381 f=MeOH
end
noprint logfile
eor
rm TAPE21 logfile
# ==============
# BSSE for Water
# ==============
"$ADFBIN/adf" <<eor
Fragments
Water Water.t21
end
Basis
Core None
Type DZP
createoutput NONE
end
XC
DOUBLEHYBRID B2GPPLYP
Dispersion GRIMME3 BJDAMP
end
atoms
O -0.525330 -0.050971 -0.314517 f=Water
H -0.942007 0.747902 0.011253 f=Water
H 0.403697 0.059786 -0.073568 f=Water
Gh.O 2.316633 0.045501 0.071858
Gh.H 2.684616 -0.526577 0.749387
Gh.C 2.781638 -0.426129 -1.190301
Gh.H 2.350821 0.224965 -1.943415
Gh.H 3.867602 -0.375336 -1.264613
Gh.H 2.453296 -1.445999 -1.389381
end
noprint logfile
eor
rm TAPE21 logfile
# =============
# BSSE for MeOH
# =============
"$ADFBIN/adf" <<eor
Fragments
MeOH MeOH.t21
end
Basis
Core None
Type DZP
createoutput NONE
end
XC
DOUBLEHYBRID B2GPPLYP
Dispersion GRIMME3 BJDAMP
end
atoms
Gh.O -0.525330 -0.050971 -0.314517
Gh.H -0.942007 0.747902 0.011253
Gh.H 0.403697 0.059786 -0.073568
O 2.316633 0.045501 0.071858 f=MeOH
H 2.684616 -0.526577 0.749387 f=MeOH
C 2.781638 -0.426129 -1.190301 f=MeOH
H 2.350821 0.224965 -1.943415 f=MeOH
H 3.867602 -0.375336 -1.264613 f=MeOH
H 2.453296 -1.445999 -1.389381 f=MeOH
end
noprint logfile
eor