#! /bin/sh
# Induce a dipole moment in benzene by applying a field orthogonal to the ring
for EField in 0 0.051422 0.51422 5.1422 ; do # which is 0.001 0.01 0.1 in atomic units
AMS_JOBNAME=benzene_$EField $AMSBIN/ams << eor
Task SinglePoint
System
Atoms
C 2.09820318 1.21139817 0.0
C -0.69940106 1.21139817 0.0
C 1.39880212 0.0 0.0
C 1.39880212 2.42279634 0.0
C 0.0 2.42279634 0.0
C 0.0 0.0 0.0
H 3.18949204 1.21139817 0.0
H 1.94444655 3.36788021 0.0
H -0.54564443 3.36788021 0.0
H -1.79068992 1.21139817 0.0
H -0.54564443 -0.94508387 0.0
H 1.94444655 -0.94508387 0.0
End
ElectrostaticEmbedding
ElectricField 0.0 0.0 $EField
End
End
Engine MOPAC
EndEngine
eor
done
# If I apply an electric field of 1 [a.u.] (51.42 Volt/Angstrom = 1 a.u.) on a system with charge 1,
# I expect the net force to be equal to the 1 [a.u.]
AMS_JOBNAME=OH_plus $AMSBIN/ams << eor
Task SinglePoint
System
Atoms
O 0.0 0.0 0.0
H 1.0 0.0 0.0
End
Charge 1
ElectrostaticEmbedding
ElectricField 0.0 51.422 0.0
End
End
Properties
Gradients Yes
End
Engine MOPAC
EndEngine
eor