#! /bin/sh
# Example shows a calculation of resonance vibrational Raman optical activity
# (resonance 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
UseSymmetry NO
Task SinglePoint
Properties
VROA True
End
Raman
IncidentFrequency 5.15462 [eV]
Lifetime 0.0037
End
Engine ADF
Title VROA-RESO TEST H2O2
NumericalQuality Good
ExactDensity
Basis
Core None
Type TZP
End
SCF
Converge 1.0e-10
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).