Example: FDE and COSMO: H2O-NH3
*******************************

"Download LoCOSMO_H2O-NH3_TDDFT.run"

   #!/bin/sh


   # This is example for a calculation of excitation energies using FDE and
   # localized COSMO, which is based on the LoCOSMO_H2O-NH3 example. The difference
   # is that it includes the calculation of excitation energies (EXCITATION block
   # key), and performs only 1 freeze-and-thaw cycle for H2 O and NH3 in COSMO
   # (water). The input for the fragment calculations are not repeated here.

   AMS_JOBNAME=Iso1 $AMSBIN/ams <<eor
   System
     atoms
        H        0.0201  0.6299  0.0000
        O       -0.0370  1.6130  0.0000
        H        0.8936  1.9007  0.0000
     end
   end

   Task SinglePoint

   Engine ADF
     title H2O isolated
     eprint
       scf NOPOP
       sfo NOEIG NOOVL NOORBPOP
     end
     exactdensity
     basis
       type DZP
     end
     noprint BAS FUNCTIONS
     numericalquality Good
     solvation
     end
     symmetry NOSYM
     xc
       gga BP86
     end
   EndEngine
   eor
   mv Iso1.results/adf.rkf t21.iso.rho1

   AMS_JOBNAME=Iso2 $AMSBIN/ams <<eor
   System
     atoms
        N       -0.0370  -1.4327  0.0000
        H        0.8110  -2.0086  0.0000
        H       -0.5850  -1.6987  0.8244
        H       -0.5850  -1.6987 -0.8244
     end
   end

   Task SinglePoint

   Engine ADF
     title NH3 isolated
     eprint
       scf NOPOP
       sfo NOEIG NOOVL NOORBPOP
     end
     exactdensity
     basis
       type DZP
     end
     noprint BAS FUNCTIONS
     numericalquality Good
     solvation
     end
     symmetry NOSYM
     xc
       gga BP86
     end
   EndEngine

   eor
   mv Iso2.results/adf.rkf t21.iso.rho2

   $AMSBIN/ams <<eor
   System
     atoms
        H        0.0201   0.6299   0.0000  adf.f=frag1
        O       -0.0370   1.6130   0.0000  adf.f=frag1
        H        0.8936   1.9007   0.0000  adf.f=frag1
        N       -0.0370  -1.4327   0.0000  adf.f=frag2
        H        0.8110  -2.0086   0.0000  adf.f=frag2
        H       -0.5850  -1.6987   0.8244  adf.f=frag2
        H       -0.5850  -1.6987  -0.8244  adf.f=frag2
     end
   end

   Task SinglePoint

   Engine ADF
     title FT cycles for H2O-NH3
     eprint
       scf NOPOP
       sfo NOEIG NOOVL NOORBPOP
     end
     exactdensity
     excitations
     end
     fde
       pw91k
       relaxcycles 1
     end
     fragments
        frag1  t21.iso.rho1
        frag2  t21.iso.rho2
     end
     fdefragments
        frag2  type=FDE &
           FDEOPTIONS RELAX
        SubEnd
     end
     noprint BAS FUNCTIONS
     numericalquality Good
     solvation
       charged LoCOSMO 3.0
     end
     symmetry NOSYM
     xc
       gga BP86
     end
   EndEngine
   eor
