Example: Geometry optimization with an external electric field or point charges: LiF¶

#! /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