#! /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