#! /bin/sh
# Example shows a calculation of the Resonance Raman spectrum (RRS) of
# formaldehyde. In this example the RRS is calculated using the excited-state
# gradient.
# First the frequency calculation is performed, which produces a restart file
# 'restart.freq.t21' used as input in the resonance Raman calculation.
# Next the resonance Raman calculation is performed by setting the 'VIBRON'
# subkey in the 'GEOMETRY' block key, including both the 'EXCITATION' block key
# and the 'VIBRON' block key. The mode number 3 (in the DOMODES sub-key)
# corresponds to the C-O bond stretching.
"$ADFBIN/adf" <<eor
ATOMS
1 C -0.341709656800 -1.442555818000 -0.0000000
2 O -0.400432132900 -0.199067921400 -0.0000000
3 H -1.260200076000 -2.063957146000 -0.0000000
4 H 0.631252737900 -1.974635173000 -0.0000000
END
BASIS
type DZ
core None
createoutput None
END
XC
GGA Becke Perdew
END
Symmetry NOSYM
AnalyticalFreq
END
eor
mv TAPE21 restart.freq.t21
"$ADFBIN/adf" <<eor
ATOMS
1 C -0.341709656800 -1.442555818000 -0.0000000
2 O -0.400432132900 -0.199067921400 -0.0000000
3 H -1.260200076000 -2.063957146000 -0.0000000
4 H 0.631252737900 -1.974635173000 -0.0000000
END
BASIS
type DZ
core None
createoutput None
END
XC
GGA Becke Perdew
END
Symmetry NOSYM
GEOMETRY
VIBRON
END
EXCITATIONS
ONLYSING
LOWEST 10
END
VIBRON
NMTAPE restart.freq.t21
RESRAMAN
STPSIZE 0.1
DOMODES 3
DSCHEME ELCHAR
END
eor
# Note that used basis set is too small to get accurate results.