#! /bin/sh

# This is an example for running ROSE with two non-overlapping fragments

# C2F4 PBE/DZP

AMS_JOBNAME=C2F4 $AMSBIN/ams <<eor
System
  atoms
    C       0.00000000       0.00000000       0.66676000
    C       0.00000000       0.00000000      -0.66676000
    F       0.00000000       1.10881000       1.39667000
    F       0.00000000      -1.10881000       1.39667000
    F       0.00000000      -1.10881000      -1.39667000
    F       0.00000000       1.10881000      -1.39667000
  end
end

Task SinglePoint

Engine ADF
  title C2F4 PBE/DZP single point
  eprint
    scf NOPOP
    sfo NOEIG NOOVL NOORBPOP
  end
  basis
    core None
    type DZP
  end
  xc
    gga PBE
  end
  symmetry nosym
  noprint BAS FUNCTIONS
EndEngine
eor

# C2H4 PBE/DZP

AMS_JOBNAME=C2H4 $AMSBIN/ams <<eor
System
  atoms
    C       4.00000000       0.00000000       0.66634000
    C       4.00000000       0.00000000      -0.66634000
    H       4.00000000       0.92873000       1.24070000
    H       4.00000000      -0.92873000       1.24070000
    H       4.00000000      -0.92873000      -1.24070000
    H       4.00000000       0.92873000      -1.24070000
  end
end

Task SinglePoint

Engine ADF
  title C2H4 PBE/DZP single point
  eprint
    scf NOPOP
    sfo NOEIG NOOVL NOORBPOP
  end
  basis
    core None
    type DZP
  end
  xc
    gga PBE
  end
  symmetry nosym
  noprint BAS FUNCTIONS
EndEngine
eor


# C2F4-C2H4: Supermolecular calculation


AMS_JOBNAME=ROSE $AMSBIN/ams <<eor
System
  atoms
    C       4.00000000       0.00000000       0.66634000
    C       4.00000000       0.00000000      -0.66634000
    H       4.00000000       0.92873000       1.24070000
    H       4.00000000      -0.92873000       1.24070000
    H       4.00000000      -0.92873000      -1.24070000
    H       4.00000000       0.92873000      -1.24070000
    C       0.00000000       0.00000000       0.66676000
    C       0.00000000       0.00000000      -0.66676000
    F       0.00000000       1.10881000       1.39667000
    F       0.00000000      -1.10881000       1.39667000
    F       0.00000000      -1.10881000      -1.39667000
    F       0.00000000       1.10881000      -1.39667000
  end
end

Task SinglePoint

Engine ADF
  title C2F4-C2H4 PBE/DZP ROSE orbital localization
  eprint
    scf NOPOP
    sfo NOEIG NOOVL NOORBPOP
  end
  basis
    core None
    type DZP
  end
  xc
    gga PBE
  end
  rose
    FragmentFile C2F4.results/adf.rkf
    FragmentFile C2H4.results/adf.rkf
  end
  noprint BAS FUNCTIONS
  numericalquality Good
  tda
  excitations
    Lowest 10
    OnlySing
    descriptors
  end
  ExcitonTransfer
    Localize OccupiedAndVirtual
    FullRun
    Output AllAndFilteredCouplings
    Lowest 3 3
    LowestCT 1 1
    CoupleFinalStates
  end
  symmetry nosym
EndEngine
eor