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

"Download LoCOSMO_H2O-NH3.run"

   #!/bin/sh


   # This is example for a calculation of FDE and (localized) COSMO in ADF in case
   # of closed shell fragments.

   # It performs single point runs for H2 O and NH3 in COSMO (water) and uses these
   # fragments in a freeze-and-thaw calculations. Recommended is to limit the
   # number of freeze-and-thaw cycles in such calculations where FDE and COSMO are
   # combined, because the FT convergence criterion may not be met in a finite
   # number of cycles, although the density is practically converged.

   # In the freeze-and-thaw cycles LoCosmo is included in the SOLVATION key, thus
   # the local COSMO will be used in the calculation. A cutoff radius (Angstrom)
   # must be specified after the LoCOSMO subargument, in this case it is 3.0
   # Angstrom. All surface charges within this radius from any atom of the active
   # fragment are included in the active charge space.


   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
     eprint
       scf NOPOP
       sfo NOEIG NOOVL NOORBPOP
     end
     exactdensity
     basis
       type DZP
     end
     noprint BAS FUNCTIONS
     numericalquality Good
     solvation
     end
     symmetry NOSYM
     title H2O isolated
     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
     eprint
       scf NOPOP
       sfo NOEIG NOOVL NOORBPOP
     end
     exactdensity
     basis
       type DZP
     end
     noprint BAS FUNCTIONS
     numericalquality Good
     solvation
     end
     symmetry NOSYM
     title NH3 isolated
     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
     eprint
       scf NOPOP
       sfo NOEIG NOOVL NOORBPOP
     end
     exactdensity
     fde
       pw91k
       relaxcycles 3
     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
     title FT cycles for H2O-NH3
     xc
       gga BP86
     end
   EndEngine
   eor
