We are co-developers of
MoViPac - Vibrational Spectroscopy with a Robust Meta-Program for Massively Parallel Standard and Inverse Calculations
unites the newest versions of both SNF and Akira alongside with a range of helpful add-ons to analyze and interpret the data obtained in the calculations. With its efficient parallelization scheme and meta-program design, it is particularly suited for the calculation of vibrational spectra of
very large molecules.
Reference: T. Weymuth, M. P. Haag, K. Kiewisch, S. Luber, S. Schenk, Ch. R. Jacob, C. Herrmann, J. Neugebauer, M. Reiher, MOVIPAC: Vibrational spectroscopy with a robust meta-program for massively parallel standard and inverse calculations, J. Chem. Comput., 2012, DOI: 10.1002/jcc.23036.
Key features of MoViPac 1.0.0:
- massively parallel calculation of full vibrational spectra (IR,
Raman, ROA) with the program SNF 5.0.0
- calculation of full vibrational spectra from results obtained with
smaller model systems  using the Cartesian transfer approach by Bour,
Keiderling and co-workers 
- inverse approaches to selectively calculate specific normal modes
only (Mode- and Intensity-Tracking) with the program Akira 3.4.0 [3,4]
- Analysis of normal modes in terms of localized vibrations 
A few example applications:
- ROA spectrum of β-domain of rat metallothionein (411 atoms) 
- secondary structure signatures of helices and analysis in terms of
localized modes 
- selective calculations of adsorbate vibrations with Mode-Tracking
Other programs that can read and process MoViPac
- Peacemaker: a program to carry out quantum cluster
equilibrium calculations (written by the research group of Prof. B.
Kirchner, University of Leipzig).
Reference: B. Kirchner, C.
Spickermann, S. B. C. Lehmann, E. Perlt, J. Langner, M. von Domaros, P.
Reuther, F. Uhlig, M. Kohagen and M. Bruessel "What can clusters tell us
about the bulk? PEACEMAKER: Extended quantum cluster equilibrium
calculations.", Comp. Phys. Comm., 2011, 182,
- PyVib2 - a program for the analysis of vibrational data recently
extended by Dr. V. Liegeois
 N. S. Bieler, M. P. Haag, Ch. R. Jacob, M. Reiher,
Analysis of the Cartesian Tensor Transfer Method for Calculating
Vibrational Spectra of Polypeptides, J. Chem. Theory Comput.
 Petr Bouř, Jana Sopková, Lucie Bednárová,
Petr Maloň, Timothy A. Keiderling, Transfer of Molecular Property
Tensors in Cartesian Coordinates: A New Algorithm for Simulation of
Vibrational Spectra, J. Comput. Chem.
 M. Reiher, J. Neugebauer, A Mode-Selective Quantum
Chemical Method for Tracking Molecular Vibrations Applied to
Functionalized Carbon Nanotubes, J. Chem. Phys.
 K. Kiewisch, S. Luber, J. Neugebauer,
M. Reiher, Intensity Tracking for Vibrational Spectra of Large
 Ch. R. Jacob, M. Reiher, Localizing Normal Modes in
Large Molecules, J. Chem. Phys.
 S. Luber, M. Reiher, Theoretical Raman Optical Activity
Study of the β Domain of Rat Metallothionein, J. Phys. Chem. B
 Ch. R. Jacob, S.
Luber, M. Reiher, Understanding the Signatures of Secondary-Structure
Elements in Proteins via Raman Optical Activity Spectroscopy, Chem.
Herrmann, M. Reiher, Direct Targeting of Adsorbate Vibrations with
Mode-Tracking, Surf. Science
Currently supported program packages for calculation of primary data:
DALTON TURBOMOLE ADF GAUSSIAN MOLPRO (only SNF)