MoViPac - Vibrational Spectroscopy with a Robust Meta-Program for Massively Parallel Standard and Inverse Calculations
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, 33, 2186-2198.
MoViPac 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.
- MoViPac 1.0.0:
source code (BZ2, 16.8 MB)
manual (BZ2, 16.8 MB)
- MoViPac 1.0.1:
source code (BZ2, 16.8 MB)
manual (PDF, 2.3 MB)
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 results:
- 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, 1428-1446.
- 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., 2011, 7, 1867-1881.
 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., 1997, 18, 646-659.
 M. Reiher, J. Neugebauer, A Mode-Selective Quantum Chemical Method for Tracking Molecular Vibrations Applied to Functionalized Carbon Nanotubes, J. Chem. Phys., 2003, 118, 1634-1641.
 K. Kiewisch, S. Luber, J. Neugebauer, M. Reiher, Intensity Tracking for Vibrational Spectra of Large Molecules, Chimia, 2009, 63 , 270-274.
 Ch. R. Jacob, M. Reiher, Localizing Normal Modes in Large Molecules, J. Chem. Phys., 2009, 130, 084106.
 S. Luber, M. Reiher, Theoretical Raman Optical Activity Study of the β Domain of Rat Metallothionein, J. Phys. Chem. B, 2010, 114, 1057–1063.
 Ch. R. Jacob, S. Luber, M. Reiher, Understanding the Signatures of Secondary-Structure Elements in Proteins via Raman Optical Activity Spectroscopy, Chem. Eur. J., 2009, 15, 13491-13508.
 C. Herrmann, M. Reiher, Direct Targeting of Adsorbate Vibrations with Mode-Tracking, Surf. Science, 2006, 600, 1891-1900.