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.

   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
