#!/bin/sh
# If the subkey CDSPECTRUM is included in the key EXCITATIONS, the rotatory
# strength is calculated for the calculated excitations, in order to calculate
# the CD (Circular Dichroism) spectrum. Only useful for chiral molecules.
# With the VELOCITY keyword also the dipole-velocity representation of the
# rotatory strength 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 CD 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 excitations + CD
comment
results will be physically meaningless due to small basis set.
purpose of this job is to provide a test case for the CD implementation
end
beckegrid
quality good
end
excitations
cdspectrum
lowest 10
onlysing
velocity
end
linearscaling 100
end
basis
core Small
type DZP
end
scf
converge 1e-7
end
xc
gga becke perdew
end
EndEngine
eor