Said software is very useful when you need to assign the peaks in vibrational spectra to different vibrational modes found in a hessian calculation for a given molecule, as described in Jamróz, Michał H. “Vibrational Energy Distribution Analysis (VEDA): Scopes and Limitations”. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, vol. 114, outubro de 2013, p. 220–30. ScienceDirect, doi:10.1016/j.saa.2013.05.096. It's becoming popular, the paper has nearly 450 citations as of april 2020, but it has some downsides for me:

  • Despite being a freeware that can be downloaded from their site by anyone, it's not free software, or at least open source, and it's windows-only;
  • Doesn't support people using free tools like Gamess-US or Psi4, only accepting Gaussian output files as its input, a paid and very expensive quantum chemistry software;

So I did some research for alternatives that could avoid these downsides. Among the citations to the VEDA paper, I've found what seems to be a alternative approach to solve the same problem, as described in Teixeira, Filipe, e M. Natália D. S. Cordeiro. “Improving Vibrational Mode Interpretation Using Bayesian Regression”. Journal of Chemical Theory and Computation, vol. 15, no 1, janeiro de 2019, p. 456–70. ACS Publications, doi:10.1021/acs.jctc.8b00439. Their software, called vibAnalysis, is open source, and available from a GitHub repository. It doesn't support Gamess-US or Psi4, but at least supports ORCA, which is free for academics, besides Gaussian.

I wonder if there are other alternatives I have missed in my research, specially if they run on linux and work with Gamess-US or Psi4. If somebody here could provide some guidance, I'd be grateful.



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