#!/bin/sh
# Specify the subkey MAGOPTROT in the AORESPONSE key to calculate the Verdet
# constant. Here it is specified together with the LIFETIME key, such that the
# real and imaginary part of the damped Verdet constant will be calculated.
$AMSBIN/ams <<eor
System
atoms
C 0.867000 1.441800 3.000000
C 0.849400 2.777300 3.000000
C 2.115500 0.591200 3.000000
H -0.088300 0.909000 3.000000
H -0.085900 3.336500 3.000000
H 1.772400 3.363200 3.000000
H 2.737100 0.793300 2.115200
H 1.876900 -0.479100 3.000000
H 2.737100 0.793300 3.884800
end
end
Task SinglePoint
Engine ADF
title Propene
allpoints
aoresponse
alda
frequencies 0.2 [Hartree]
giao
lifetime 0.007
magoptrot
scf converge 1d-5 iterations 25
end
beckegrid
quality good
end
basis
core None
type DZP
end
noprint sfo
symmetry nosym
xc
model SAOP
end
EndEngine
eor