MultiSpec is a set of tools for calculating various IR, Raman, SFG spectra of condensed-phase systems. Currently the following systems are supported:
- Pure water IR, Raman, and SFG spectroscopy. This includes H2O, D2O and isotope mixtures: D2O/H2O.
- Protein amide I IR spectroscopy.
The following types of spectra are supported:
- IR
- Raman: VV and VH polarizations
- SFG: ssp and ppp polarizations