#!/bin/bash 
 

# This example shows how to perform an excited-state calculation
# of an organic molecule in aqueous solution using the QM/FDE/FQ model
# In this example the response of the FDE layer is also included
# by means of the FQ method

# The calculation starts with the solute embedded within an FQ environment

AMS_JOBNAME="acrolein" "$AMSBIN/ams" <<EOF
System
  Atoms
    C    26.163000   27.087000   27.854000
    O    25.922000   26.598000   28.918000
    H    25.425000   27.661000   27.251000
    C    27.541000   26.980000   27.309000
    C    27.781000   27.369000   26.027000
    H    28.266000   26.451000   27.925000
    H    28.823000   27.287000   25.727000
    H    27.066000   27.797000   25.330000
  End
End

Task SinglePoint

Engine ADF
  Title Acrolein PBE/DZ single point 
  Symmetrytolerance 1e-2 
  Relativity
    Level None
  End
  Basis
    Type DZ
    Core None 
  End
  XC 
    GGA PBE
  End
  ExactDensity
  EPrint
    SFO NOEIG NOOVL NOORBPOP 
    SCF NOPOP 
  End
  NoPrint BAS FUNCTIONS 
  NoSymFit

  QMFQ 
    FORCEFIELD FQ
    MolCharge 0.00 
  
    AtomType
      Symbol O
      Chi 0.189194
      Eta 0.523700
    End
    AtomType
      Symbol H
      Chi 0.012767
      Eta 0.537512
    End
    Coords
      O    28.826000   25.183000   30.762000   1
      H    28.995000   26.089000   31.149000   1
      H    28.144000   24.706000   31.315000   1
      O    27.763000   31.250000   26.749000   2
      H    27.469000   30.950000   25.842000   2
      H    26.974000   31.279000   27.363000   2
      O    24.563000   24.510000   25.661000   3
      H    25.293000   24.179000   25.064000   3
      H    23.710000   24.040000   25.436000   3
      O    24.219000   23.640000   28.272000   4
      H    23.531000   22.942000   28.076000   4
      H    24.474000   24.103000   27.423000   4
      O    22.979000   24.696000   30.549000   5
      H    23.726000   24.648000   29.886000   5
      H    23.222000   24.170000   31.364000   5
      O    22.709000   27.494000   30.324000   6
      H    23.077000   26.584000   30.512000   6
      H    22.782000   27.689000   29.346000   6
      O    29.009000   27.562000   32.091000   7
      H    28.267000   27.944000   31.541000   7
      H    29.871000   28.003000   31.840000   7
      O    26.815000   24.369000   24.266000   8
      H    27.032000   25.081000   23.598000   8
      H    27.472000   24.407000   25.018000   8
      O    26.727000   23.089000   28.975000   9
      H    26.980000   23.432000   29.879000   9
      H    25.761000   23.284000   28.803000   9
      O    25.883000   31.425000   28.603000   10
      H    25.156000   31.260000   29.269000   10
      H    26.624000   31.936000   29.038000   10
      O    29.317000   29.573000   27.978000   11
      H    30.130000   29.270000   27.481000   11
      H    28.782000   30.188000   27.398000   11
      O    24.110000   29.703000   24.837000   12
      H    23.685000   28.874000   25.201000   12
      H    23.551000   30.064000   24.091000   12
      O    26.708000   30.327000   24.312000   13
      H    25.716000   30.396000   24.419000   13
      H    26.920000   29.651000   23.606000   13
      O    30.565000   24.816000   28.707000   14
      H    30.237000   24.502000   27.816000   14
      H    29.793000   24.898000   29.337000   14
      O    28.442000   23.780000   26.550000   15
      H    27.844000   23.801000   27.351000   15
      H    28.454000   22.857000   26.166000   15
    End
  End
EndEngine
EOF
 
mv acrolein.results/adf.rkf t21.acrolein

# The QM water layer is then simulated
 
#H2O B3LYP/DZP 
AMS_JOBNAME=H2O "$AMSBIN/ams" <<EOF
System
  Atoms
    O    23.219000   27.243000   25.752000 
    H    22.533000   27.083000   25.042000 
    H    23.738000   26.403000   25.909000 
    O    27.812000   28.937000   30.049000 
    H    28.442000   28.831000   29.280000 
    H    26.915000   28.573000   29.797000 
    O    23.304000   28.960000   27.797000 
    H    23.864000   29.646000   27.332000 
    H    23.228000   28.146000   27.220000 
  End 
End

Task SinglePoint

Engine ADF
  Title H2O PBE/DZ single point 
  Symmetrytolerance 1e-2 
  Relativity
    Level None
  End
  Basis
    Type DZ
    Core None 
  End
  XC 
    GGA PBE
  End
  ExactDensity
  EPrint
    SFO NOEIG NOOVL NOORBPOP 
    SCF NOPOP 
  End
  NoPrint BAS FUNCTIONS 
  NoSymFit

  QMFQ 
    FORCEFIELD FQ
    MolCharge 0.00 
    AtomType
      Symbol O
      Chi 0.189194
      Eta 0.523700
    End
    AtomType
      Symbol H
      Chi 0.012767
      Eta 0.537512
    End
    Coords
      O    28.826000   25.183000   30.762000   1
      H    28.995000   26.089000   31.149000   1
      H    28.144000   24.706000   31.315000   1
      O    27.763000   31.250000   26.749000   2
      H    27.469000   30.950000   25.842000   2
      H    26.974000   31.279000   27.363000   2
      O    24.563000   24.510000   25.661000   3
      H    25.293000   24.179000   25.064000   3
      H    23.710000   24.040000   25.436000   3
      O    24.219000   23.640000   28.272000   4
      H    23.531000   22.942000   28.076000   4
      H    24.474000   24.103000   27.423000   4
      O    22.979000   24.696000   30.549000   5
      H    23.726000   24.648000   29.886000   5
      H    23.222000   24.170000   31.364000   5
      O    22.709000   27.494000   30.324000   6
      H    23.077000   26.584000   30.512000   6
      H    22.782000   27.689000   29.346000   6
      O    29.009000   27.562000   32.091000   7
      H    28.267000   27.944000   31.541000   7
      H    29.871000   28.003000   31.840000   7
      O    26.815000   24.369000   24.266000   8
      H    27.032000   25.081000   23.598000   8
      H    27.472000   24.407000   25.018000   8
      O    26.727000   23.089000   28.975000   9
      H    26.980000   23.432000   29.879000   9
      H    25.761000   23.284000   28.803000   9
      O    25.883000   31.425000   28.603000   10
      H    25.156000   31.260000   29.269000   10
      H    26.624000   31.936000   29.038000   10
      O    29.317000   29.573000   27.978000   11
      H    30.130000   29.270000   27.481000   11
      H    28.782000   30.188000   27.398000   11
      O    24.110000   29.703000   24.837000   12
      H    23.685000   28.874000   25.201000   12
      H    23.551000   30.064000   24.091000   12
      O    26.708000   30.327000   24.312000   13
      H    25.716000   30.396000   24.419000   13
      H    26.920000   29.651000   23.606000   13
      O    30.565000   24.816000   28.707000   14
      H    30.237000   24.502000   27.816000   14
      H    29.793000   24.898000   29.337000   14
      O    28.442000   23.780000   26.550000   15
      H    27.844000   23.801000   27.351000   15
      H    28.454000   22.857000   26.166000   15
    End
  End
EndEngine
EOF
 
mv H2O.results/adf.rkf t21.H2O
 
# Finally, the QM/FDE/FQ calculation is performed
# The response of the FDE layer is activated with the FDERESP keyword

AMS_JOBNAME=FDE "$AMSBIN/ams" <<EOF
System
 Atoms 
    C    26.163000   27.087000   27.854000   adf.f=frag1
    O    25.922000   26.598000   28.918000   adf.f=frag1
    H    25.425000   27.661000   27.251000   adf.f=frag1
    C    27.541000   26.980000   27.309000   adf.f=frag1
    C    27.781000   27.369000   26.027000   adf.f=frag1
    H    28.266000   26.451000   27.925000   adf.f=frag1
    H    28.823000   27.287000   25.727000   adf.f=frag1
    H    27.066000   27.797000   25.330000   adf.f=frag1
    O    23.219000   27.243000   25.752000   adf.f=frag2 adf.imol=1
    H    22.533000   27.083000   25.042000   adf.f=frag2 adf.imol=1
    H    23.738000   26.403000   25.909000   adf.f=frag2 adf.imol=1
    O    27.812000   28.937000   30.049000   adf.f=frag2 adf.imol=2
    H    28.442000   28.831000   29.280000   adf.f=frag2 adf.imol=2
    H    26.915000   28.573000   29.797000   adf.f=frag2 adf.imol=2
    O    23.304000   28.960000   27.797000   adf.f=frag2 adf.imol=3
    H    23.864000   29.646000   27.332000   adf.f=frag2 adf.imol=3
    H    23.228000   28.146000   27.220000   adf.f=frag2 adf.imol=3
  End
End

Task SinglePoint

Engine ADF
  Title Acrolein-H2O PBE/PW91K/DZ  FDE single point with interaction energy 
  SymmetryTolerance 1e-2 
  STOFit
  Relativity
    Level None
  End
  XC 
    GGA PBE
  End
  ExactDensity
  FDE 
    PW91K 
    GGAPOTXFD PBEx 
    GGAPOTCFD PBEc 
    FULLGRID 
    ENERGY 
  End
  Fragments
   frag1  t21.acrolein 
   frag2  t21.H2O
  End
  FDEFragments
   frag2  type=FDE 
  End
  EPrint
    SFO NOEIG NOOVL NOORBPOP 
    SCF NOPOP 
  End
  NoPrint BAS FUNCTIONS 
  NoSymFit
  Excitations
    LOWEST 4
    ONLYSING True
  End

  QMFQ 
    FORCEFIELD FQ
    MolCharge 0.00 
    FDERESP
    AtomType
      Symbol O
      Chi 0.189194
      Eta 0.523700
    End
    AtomType
      Symbol H
      Chi 0.012767
      Eta 0.537512
    End
    Coords
      O    28.826000   25.183000   30.762000   1
      H    28.995000   26.089000   31.149000   1
      H    28.144000   24.706000   31.315000   1
      O    27.763000   31.250000   26.749000   2
      H    27.469000   30.950000   25.842000   2
      H    26.974000   31.279000   27.363000   2
      O    24.563000   24.510000   25.661000   3
      H    25.293000   24.179000   25.064000   3
      H    23.710000   24.040000   25.436000   3
      O    24.219000   23.640000   28.272000   4
      H    23.531000   22.942000   28.076000   4
      H    24.474000   24.103000   27.423000   4
      O    22.979000   24.696000   30.549000   5
      H    23.726000   24.648000   29.886000   5
      H    23.222000   24.170000   31.364000   5
      O    22.709000   27.494000   30.324000   6
      H    23.077000   26.584000   30.512000   6
      H    22.782000   27.689000   29.346000   6
      O    29.009000   27.562000   32.091000   7
      H    28.267000   27.944000   31.541000   7
      H    29.871000   28.003000   31.840000   7
      O    26.815000   24.369000   24.266000   8
      H    27.032000   25.081000   23.598000   8
      H    27.472000   24.407000   25.018000   8
      O    26.727000   23.089000   28.975000   9
      H    26.980000   23.432000   29.879000   9
      H    25.761000   23.284000   28.803000   9
      O    25.883000   31.425000   28.603000   10
      H    25.156000   31.260000   29.269000   10
      H    26.624000   31.936000   29.038000   10
      O    29.317000   29.573000   27.978000   11
      H    30.130000   29.270000   27.481000   11
      H    28.782000   30.188000   27.398000   11
      O    24.110000   29.703000   24.837000   12
      H    23.685000   28.874000   25.201000   12
      H    23.551000   30.064000   24.091000   12
      O    26.708000   30.327000   24.312000   13
      H    25.716000   30.396000   24.419000   13
      H    26.920000   29.651000   23.606000   13
      O    30.565000   24.816000   28.707000   14
      H    30.237000   24.502000   27.816000   14
      H    29.793000   24.898000   29.337000   14
      O    28.442000   23.780000   26.550000   15
      H    27.844000   23.801000   27.351000   15
      H    28.454000   22.857000   26.166000   15
    End
  End
EndEngine
EOF