Example: Constrained DFT: H2O+ ... H2O
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"Download WaterDimer.run"

   #!/bin/sh


   # Example of Constrained Density Functional Theory (CDFT) for the charged Water
   # dimer, in which the charge is constrained to be on one of the waters. In this
   # case there is one constraint, with a total charge of 1.0 on the atoms 1-3.

   $AMSBIN/ams <<eor
   System
     atoms
        O         0.0000000000        0.0000000000      0.0000000000
        H        -0.9358409558        0.2646136961      0.0000000000
        H        -0.0304663436       -0.9828924420      0.0000000000
        O         0.0000000000       -2.9053396088      0.0000000000
        H        -0.4092227596       -3.3374838250     -0.7701260000
        H        -0.4092227596       -3.3374838250      0.7701260000
     end
     charge 1
   end

   Task SinglePoint

   Engine ADF
     title water dimer h2o+ ... h2o
     
     cdft
       constraints 1.0
       natomsperset 3
       nconstraints 1
       theatoms 1 2 3
     end
     
     basis
       core none
       type TZP
     end
     
     unrestricted
     spinpolarization 1
     
     symmetry NOSYM
     
     xc
       gga PW91
     end
     
     noprint BAS FUNCTIONS
     eprint
       sfo NOEIG NOOVL NOORBPOP
     end
   EndEngine

   eor
