#! /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