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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.


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 [1] using the Cartesian transfer approach by Bour, Keiderling and co-workers [2]
  • 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 [5]

A few example applications:

  • ROA spectrum of β-domain of rat metallothionein (411 atoms) [6]
  • secondary structure signatures of helices and analysis in terms of localized modes [7]
  • selective calculations of adsorbate vibrations with Mode-Tracking [8]

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


[1] 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.
[2] 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 SpectraJ. Comput. Chem., 1997, 18, 646-659.
[3] 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.
[4] K. Kiewisch, S. Luber, J. Neugebauer, M. Reiher, Intensity Tracking for Vibrational Spectra of Large Molecules, Chimia, 2009, 63 , 270-274.
[5] Ch. R. Jacob, M. Reiher, Localizing Normal Modes in Large Molecules, J. Chem. Phys., 2009, 130, 084106.
[6] S. Luber, M. Reiher, Theoretical Raman Optical Activity Study of the β Domain of Rat Metallothionein, J. Phys. Chem. B, 2010, 114, 1057–1063.
[7] 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.
[8] C. Herrmann, M. Reiher, Direct Targeting of Adsorbate Vibrations with Mode-Tracking, Surf. Science, 2006, 600, 1891-1900.


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