This script will compute temperature dependent IR and Raman spectra for a given molecule.
Open RunScripts.m in the Algorithm folder. Just running this script out of the box should hopefully generate temperature dependent IR data for acetonitrile. The harmonic frequencies, anharmonic matrix, and IR/Raman intensities are loaded from Results/[Molecule Abbreviation]/Freqs. Acetonitrile (ACN), Naphthalene (Naph), and TCNE (TCNE) are included.
The results are placed into the Results/[Molecule Abbreviation]/[Run Name] folder. The computed Density of States (DOS) is placed in the DOS folder. The energy dependent information for IR or Raman computations are placed in the EnergyDepVibSpec folder. The most useful information is in the TempDepVibSpec folder. IR and Raman results each get their own folder, and there is a separate .mat folder for the computed spectrum at each temperature.
These results can be analyzed using the AnalysisCode/ComputeTempShift.m script. Specify a temperature range, molecule abbreviation, and run name.