Example: Resonance Raman, excited state gradient: Formaldehyde

Download Vibron_RR_form.run

#! /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.