#! /bin/sh
# Example showing a calculation of normal Vibrational Raman Optical Activity (VROA).
# For accuracy reasons 'NumericalQuality Good' and EXACTDENSITY are used.
$AMSBIN/ams <<eor
System
atoms
O -0.750254 -0.034490 0.015133
O 0.750254 0.034490 0.015133
H -0.943532 0.744006 0.580040
H 0.943532 -0.744006 0.580040
end
end
Task SinglePoint
Properties
VROA True
End
Raman
IncidentFrequency 2.41 [eV]
End
NumericalDifferentiation
Parallel nGroups=1
End
Engine ADF
title VROA TEST H2O2
numericalquality Good
exactdensity
basis
type TZP
core None
end
xc
gga BLYP
end
EndEngine
eor
# Note that used basis set is too small to get accurate results. Better is to
# use larger basis sets for such a small molecule, like one of the even
# tempered basis sets (for example Type ET/ET-QZ3P-1DIFFUSE), or use augmented
# basis sets (for example Type AUG/ATZ2P).