Example: Electric Field, Point Charge: N2¶

#! /bin/sh

# For N2, three calculations are provided: 1) a normal N2 run as a reference
# 2) with a homogeneous electric field, 3) with a point charge.

AMS_JOBNAME=reference $AMSBIN/ams <<eor
System
  atoms
     N  0 0 -0.55
     N  0 0  0.55
  end
end

Task SinglePoint

Engine ADF
  title N2 reference for comparison with E-Field runs
  basis
    type DZP
    core Small
    CreateOutput Yes
  end
EndEngine

eor


AMS_JOBNAME=efield $AMSBIN/ams <<eor
System
  atoms
     N  0 0 -0.55
     N  0 0  0.55
  end
    ElectrostaticEmbedding
        ElectricField 0.0 0.0 0.01 [a.u.]
    End
end

Task SinglePoint

Engine ADF
  title N2 in a homogeneous electric field
  Symmetry NoSym
  basis
    type DZP
    core Small
  end
EndEngine

eor


AMS_JOBNAME=point_charge $AMSBIN/ams <<eor
System
  atoms
     N 0 0 -0.55
     N 0 0  0.55
  end
    ElectrostaticEmbedding
        MultipolePotential
            # Format of each entry in the Coordinates block: x y z q (lenght units: angstrom)
            Coordinates
                0 0 3.0 1.0
            End
        End
    End
end

Task SinglePoint

Engine ADF
  title N2 polarized by a point charge on the axis
  Symmetry NoSym
  basis
    type DZP
    core Small
  end
EndEngine

eor