Example: Resonance VROA: H2O2¶

#! /bin/sh

# Example shows a calculation of resonance vibrational Raman optical activity
# (resonance VROA).

# In the ADF input one then needs to include the subkey FREQUENCIES of the key
# GEOMETRY (numerical frequencies) and include the subkeys VROA and LIFETIME 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-RESO 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 5.15462 eV
 lifetime 0.0037
 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).