#!/bin/sh
# If the subkey OPTICALROTATION is included in the key RESPONSE, the (frequency
# dependent) optical rotation is calculated.
# Note: results will be physically meaningless due to small basis set. purpose
# of this job is to provide a test case for the ORD implementation
# Do not use less strict convergence criteria than default, better to use
# tighter criteria. The approximations in the evaluation of the integrals one
# makes with the linear scaling techniques are effectively switched off by
# setting LINEARSCALING 100 (recommended to use this).
$AMSBIN/ams <<eor
System
atoms
O 0.0 0.0 1.141417145729065
C -0.5970248579978943 -0.4282023310661316 -0.09432400763034821
C 0.5970248579978943 0.4282023310661316 -0.09432400763034821
H -0.4430356621742249 -1.487679243087769 -0.302562028169632
H 0.4430356621742249 1.487679243087769 -0.302562028169632
C -1.97874128818512 0.09404171258211136 -0.3866550326347351
H -2.723244667053223 -0.4288762211799622 0.2206400185823441
H -2.043423652648926 1.15996515750885 -0.1578925102949142
H -2.236041307449341 -0.05517048016190529 -1.439977645874023
C 1.97874128818512 -0.09404171258211136 -0.3866550326347351
H 2.236041307449341 0.05517048016190529 -1.439977645874023
H 2.723244667053223 0.4288762211799622 0.2206400185823441
H 2.043423652648926 -1.15996515750885 -0.1578925102949142
end
end
Task SinglePoint
Engine ADF
title dimethyloxirane, ORD
comment
results will be physically meaningless due to small basis set.
purpose of this job is to provide a test case for the ORD implementation
end
beckegrid
quality good
end
linearscaling 100
end
basis
core Small
type DZP
end
response
allcomponents
opticalrotation
end
xc
gga becke perdew
end
Relativity
Level None
End
EndEngine
eor