Example: Rose localization and TD-DFT: C2F4-C2H4
************************************************

"Download Rose_TDDFT.run"

   #! /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
