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