Example: Geometry optimization with an external electric field or point charges: LiF
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"Download GO_LiF_Efield.run"

   #! /bin/sh


   # In the first example a geometry optimization is performed with an external
   # homogeneous electric field. In the second example a geometry optimization is
   # performed with an external point charges

   # Note that SYMMETRY NOSYM should be used. In case of point charges it is
   # important to use the QPNEAR subkeyword of the BECKEGRID key with a large
   # enough value that would include some of the point charges.


   AMS_JOBNAME=Efield $AMSBIN/ams <<eor
   System
     Atoms
        F    0.000000     0.800000     0.000000
        Li   0.000000    -0.800000     0.000000
     End
     ElectrostaticEmbedding
       ElectricField 0.0 0.0 0.01 [a.u.]
     End
   End

   Task GeometryOptimization

   GeometryOptimization
     Convergence Gradients=1E-5 Step=1E-3
   End

   Engine ADF
     Title LiF Geometry Optimization in the presence of electric field
     Basis
       type DZP
     End
     Symmetry NoSym
   EndEngine
   eor


   AMS_JOBNAME=PointCharges $AMSBIN/ams <<eor
   System
     Atoms
        F    0.000000     0.800000     0.000000
        Li   0.000000    -0.800000     0.000000
     End
     ElectrostaticEmbedding
       MultipolePotential
         Coordinates
            0.0 0.0  5.3  0.5
            0.0 0.0 -5.3 -0.5
         End
       End
     End
   End

   Task GeometryOptimization

   GeometryOptimization
     Convergence Gradients=1E-5 Step=1E-3
   End

   RigidMotions
     AllowTranslations None
   End

   Engine ADF
     Title LiF Geometry Optimization in the presence of point charges
     BeckeGrid
       QPnear 20
     End
     Basis
       type DZP
     End
     Symmetry NoSym
   EndEngine
   eor
