#! /bin/sh
# Induce a dipole moment in benzene by applying a field orthogonal to the ring
for EField in 0 0.001 0.01 0.1 ; do
AMS_JOBNAME=benzene_$EField $ADFBIN/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
End
Engine MOPAC
EField 0.0 0.0 $EField
EndEngine
eor
done
# If I apply an electric field of 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 $ADFBIN/ams << eor
Task SinglePoint
System
Atoms
O 0.0 0.0 0.0
H 1.0 0.0 0.0
End
Charge 1
End
Properties
Gradients Yes
End
Engine MOPAC
EField 0.0 1.0 0.0
EndEngine
eor