#! /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.

AMS_JOBNAME=Water $AMSBIN/ams <<eor
System
  atoms
     O     -0.525330     -0.050971     -0.314517
     H     -0.942007      0.747902      0.011253
     H      0.403697      0.059786     -0.073568
  end
end

Task SinglePoint

Engine ADF
  basis
    core None
    type DZP
  end
  xc
    dispersion GRIMME3 BJDAMP
    doublehybrid B2GPPLYP
  end
EndEngine

eor

AMS_JOBNAME=MeOH $AMSBIN/ams <<eor
System
  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
end

Task SinglePoint

Engine ADF
  basis
    core None
    type DZP
  end
  xc
    dispersion GRIMME3 BJDAMP
    doublehybrid B2GPPLYP
  end
EndEngine

eor

AMS_JOBNAME=Water_MeOH $AMSBIN/ams <<eor
System
  atoms
     O     -0.525330     -0.050971     -0.314517 adf.f=Water
     H     -0.942007      0.747902      0.011253 adf.f=Water
     H      0.403697      0.059786     -0.073568 adf.f=Water
     O      2.316633      0.045501      0.071858 adf.f=MeOH
     H      2.684616     -0.526577      0.749387 adf.f=MeOH
     C      2.781638     -0.426129     -1.190301 adf.f=MeOH
     H      2.350821      0.224965     -1.943415 adf.f=MeOH
     H      3.867602     -0.375336     -1.264613 adf.f=MeOH
     H      2.453296     -1.445999     -1.389381 adf.f=MeOH
  end
end

Task SinglePoint

Engine ADF
  fragments
     Water Water.results/adf.rkf
     MeOH MeOH.results/adf.rkf
  end
  xc
    dispersion GRIMME3 BJDAMP
    doublehybrid B2GPPLYP
  end
EndEngine

eor

# ==============
# BSSE for Water
# ==============

AMS_JOBNAME=Water_BSSE $AMSBIN/ams <<eor
System
  atoms
     O     -0.525330     -0.050971     -0.314517 adf.f=Water
     H     -0.942007      0.747902      0.011253 adf.f=Water
     H      0.403697      0.059786     -0.073568 adf.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
end

Task SinglePoint

Engine ADF
  fragments
     Water Water.results/adf.rkf
  end
  basis
    core None
    type DZP
  end
  xc
    dispersion GRIMME3 BJDAMP
    doublehybrid B2GPPLYP
  end
EndEngine

eor

# =============
# BSSE for MeOH
# =============

AMS_JOBNAME=MeOH_BSSE $AMSBIN/ams <<eor
System
  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 adf.f=MeOH
     H      2.684616     -0.526577      0.749387 adf.f=MeOH
     C      2.781638     -0.426129     -1.190301 adf.f=MeOH
     H      2.350821      0.224965     -1.943415 adf.f=MeOH
     H      3.867602     -0.375336     -1.264613 adf.f=MeOH
     H      2.453296     -1.445999     -1.389381 adf.f=MeOH
  end
end

Task SinglePoint

Engine ADF
  fragments
     MeOH MeOH.results/adf.rkf
  end
  basis
    core None
    type DZP
  end
  xc
    dispersion GRIMME3 BJDAMP
    doublehybrid B2GPPLYP
  end
EndEngine

eor