MOVIPAC: Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations

@article{Weymuth2012MOVIPACVS,
  title={MOVIPAC: Vibrational spectroscopy with a robust meta‐program for massively parallel standard and inverse calculations},
  author={Thomas Weymuth and Moritz P. Haag and Karin Kiewisch and Sandra Luber and Stephan Schenk and Christoph R. Jacob and Carmen Herrmann and Johannes Neugebauer and Markus Reiher},
  journal={Journal of Computational Chemistry},
  year={2012},
  volume={33}
}
We present the software package MOVIPAC for calculations of vibrational spectra, namely infrared, Raman, and Raman Optical Activity (ROA) spectra, in a massively parallelized fashion. MOVIPAC unites the latest versions of the programs 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 and meta‐program design, MOVIPAC focuses in particular on the calculation of vibrational spectra of very… Expand
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