#! /bin/sh
# Example shows a calculation of normal vibrational Raman optical activity.
# In the ADF input one then needs to include the subkey FREQUENCIES of the key
# GEOMETRY (numerical frequencies) and include the subkey VROA of the key
# AORESPONSE. A laser frequency need to be added. The other keys in AORESPONSE
# are recommended by the author of the implementation of VROA in ADF. For
# accuracy reasons 'NumericalQuality Good' and EXACTDENSITY are used. Note that
# the subkey FitAOderiv is only used in case of pair fitting (STOFIT), in which
# case it will improve the fit quality. The default fit method is ZlmFit, which
# will not use this key. In case of ZlmFit one should set the numericalquality
# or ZlmFit quality to a high level, for example Good or VeryGood.
$ADFBIN/adf <<eor
title VROA TEST H2O2
basis
type TZP
core None
end
ATOMS
1.O -0.750254 -0.034490 0.015133
2.O 0.750254 0.034490 0.015133
3.H -0.943532 0.744006 0.580040
4.H 0.943532 -0.744006 0.580040
END
xc
gga BLYP
end
SCF
Converge 1.0e-10
END
GEOMETRY
frequencies
End
END
exactdensity
NumericalQuality Good
aoresponse
VROA
scf converge 1d-6 iterations 100
frequency 1 5145 Angstrom
ALDA
FitAOderiv
EL_DIPOLE_EL_DIPOLE VELOCITY
EL_DIPOLE_EL_QUADRUPOLE VELOCITY
EL_DIPOLE_MAG_DIPOLE VELOCITY
end
eor
# Note that used basis set is too small to get accurate results. Better is the
# use larger basis sets, 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).