Example: H2 on [PtCl4]2-: charged molecules and PEDA
****************************************************

"Download PEDA_0D_PtCl4H2.run"

   #! /bin/sh

   # This example shows that the pEDA formalism can be applied to
   # molecules. Here, there is no periodic boundary condition
   # necessary. Hence, charged fragments or final molecules can be
   # investigated!

   #
   #
   # Fragment 1 is the [PtCl4]2- fragment 
   #
   # 


   AMS_JOBNAME=Frag1 $AMSBIN/ams <<eor

   Task SinglePoint

   System
       ATOMS
           Pt 0.0 0.0 0.0
           Cl 0.0 -2.308048739 0.0
           Cl 0.0 2.308048739 0.0
           Cl -2.308048739 0.0 0.0
           Cl 2.308048739 0.0 0.0
       END

       Charge -2
   End

   Engine Band
       TITLE PtCl4 2- fragment
       Relativity
           Level Scalar
       End

       Basis
       Type DZP
       Core Large
       End

       XC
       GGA Becke Perdew
       END

       UseSymmetry False
   EndEngine
   eor

   #
   #
   # Fragment 2 is the H2 fragment 
   #
   # 

   AMS_JOBNAME=Frag2 $AMSBIN/ams <<eor

   Task SinglePoint

   System
       ATOMS
           H 0.0 0.0 3.84182655
           H 0.0 0.0 2.952808836
       END
   End

   Engine Band 
       TITLE H2 fragment


       Relativity
           Level Scalar
       End

       Basis
       Type DZP
       Core Large
       End

       XC
       GGA Becke Perdew
       END

       UseSymmetry False
   EndEngine
   eor

   #
   #
   # The energy decomposition run for the complex ([PtCl4]H2)2- complex
   #
   # 

   $AMSBIN/ams <<eor

   Task SinglePoint 

   System
       ATOMS
           Pt 0.0 0.0 0.0
           Cl 0.0 -2.308048739 0.0
           Cl 0.0 2.308048739 0.0
           Cl -2.308048739 0.0 0.0
           Cl 2.308048739 0.0 0.0
           H 0.0 0.0 2.952808836
           H 0.0 0.0 3.84182655
       END
       Charge -2
   End

   Engine Band 
       Relativity
           Level Scalar
       End

       Basis
       Type DZP
       Core Large
       End

       XC
       GGA Becke Perdew
       END

       fragment 
           filename Frag1.results/band.rkf
           AtomMapping
               1 1
               2 2
               3 3
               4 4
               5 5
           End
       end

       fragment 
           filename Frag2.results/band.rkf
           AtomMapping
               1 7
               2 6
           End
       end

       PEDA

       UseSymmetry False
   EndEngine

   eor
