Example: Fragments: PtCl4H2 2-
******************************

"Download Frags_PtCl4H2.run"

   #! /bin/sh

   # The (scalar) ZORA relativistic option formalism) is used because of the
   # presence of the heavy Pt atom. The complex is built from fragments H2 and
   # PtCl_4^2- .

   # The calculations of the molecule and larger fragments are performed with
   # GGA's.


   # == fragments H2 and PtCl_4^2- ==

   # The two fragments H2 and PtCl_4^2- are first calculated, from which we are
   # going to build the final complex.


   AMS_JOBNAME=H2 $AMSBIN/ams <<eor
   System
     atoms [Bohr]
        H       0.0             0.0             0.84
        H       0.0             0.0            -0.84
     end
   end

   Task SinglePoint

   Engine ADF
     title H2
     basis
       type DZP
       CreateOutput Yes
     end
     noprint sfo,frag,functions
     relativity
       level scalar
       formalism ZORA
     end
     xc
       gga becke perdew
     end
   EndEngine
   eor

   AMS_JOBNAME=PtCl4 $AMSBIN/ams <<eor
   System
     atoms [Bohr]
        Pt    0           0          0
        Cl    4.361580    0.000000   0
        Cl    0.000000    4.361580   0
        Cl   -4.361580    0.000000   0
        Cl    0.000000   -4.361580   0
     end
     charge -2
   end

   Task SinglePoint

   Engine ADF
     title PtCl4 (2-)
     basis
       PerAtomType Symbol=Pt File=ZORA/DZ/Pt.4d
       type DZP
       CreateOutput Yes
     end
     noprint sfo,frag,functions
     relativity
       level scalar
       formalism ZORA
     end
     xc
       gga becke perdew
     end
   EndEngine
   eor


   # The key charge is used to specify the net total charge. The default for the
   # net total charge is the sum-of-fragment-charges. The fragments (Pt and Cl
   # atoms) have been computed neutrally, but we want to calculate the PtCl4
   # complex as a 2- ion.


   # == Main calculation ==

   # Finally we compute PtCl4 H2 2- from the fragments PtCl_4^2- and H2/


   AMS_JOBNAME=PtCl4H2 $AMSBIN/ams <<eor
   System
     atoms [Bohr]
        Pt   0             0             0             adf.f=PtCl4
        Cl   0.000000     -4.361580      0.00000000    adf.f=PtCl4
        Cl   0.000000      4.361580      0.00000000    adf.f=PtCl4
        Cl  -4.361580      0.000000      0.00000000    adf.f=PtCl4
        Cl   4.361580      0.000000      0.00000000    adf.f=PtCl4
        H    0.0           0.0           5.58          adf.f=H2
        H    0.0           0.0           7.26          adf.f=H2
     end
     charge -2
   end

   Task SinglePoint

   Engine ADF
     title PtCl4 H2
     eprint
       sfo eig ovl
     end
     fragments
        PtCl4     PtCl4.results/adf.rkf
        H2        H2.results/adf.rkf
     end
     relativity
       level scalar
       formalism ZORA
     end
     xc
       gga becke perdew
     end
   EndEngine
   eor

   # Note the adf.f=fragment specification in the Atoms block. No fragment-numbering
   # suffix (|n) is required because there is only one fragment of each fragment
   # type.
