#!/bin/bash 
 
# In this example, the FDE method is used to simulate the absorption
# spectrum of acrolein in water.
# Normally, the FDE method neglects to include the response of the frozen
# layer, however this assumption can lead to large systematic errors
# One way to include the response of the environment in a very cost-efficient
# way is to resort to the FQ method, as shown below

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
EndEngine
EOF
 
mv acrolein.results/adf.rkf t21.acrolein
 
#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

EndEngine
EOF
 
mv H2O.results/adf.rkf t21.H2O
 
# Having converged the two QM layers the FDE calculation can be carried out
# The response of the frozen layer is modeled using the FQ method, note the use
# of the FDERESP keyword in the QMFQ block

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
  End
EndEngine
EOF