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

Download GO_LiF_Efield.run

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.

$ADFBIN/adf << eor
Title LiF Cartesian Geometry Optimization in the presence of electric field
Symmetry NOSYM
Atoms
    F             0.000000     0.800000     0.000000
    Li            0.000000    -0.800000     0.000000
End
Basis
 Type TZP
 Core Small
End
Geometry
  Optim Cartesian
  Branch New
  Converge 0.0000001
  Iterations 100
End
Efield 0.0 0.0 0.01

End Input
eor

$ADFBIN/adf << eor
Title LiF Cartesian Geometry Optimization in the presence of point charges
Symmetry NOSYM
Atoms
    F             0.000000     0.800000     0.000000
    Li            0.000000    -0.800000     0.000000
End
Basis
 Type TZP
 Core Small
End
Geometry
  Optim Cartesian
  Branch New
  Converge 0.001
  Iterations 100
End
Efield &
0.0 0.0  5.3  0.5
0.0 0.0 -5.3 -0.5
End
BeckeGrid
   qpnear 20
end
End Input
eor