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There are some questions and answers (1,2) on this site regarding simple infrared and vibrational density of states calculations with molecular dynamics and there any simple algorithmic descriptions of these quantities using velocity-velocity correlation functions. But there are not many clear descriptions/resources available for 2D infrared spectroscopy though there are some articles available describing such calculations:

  1. T. l. C. Jansen, B. M. Auer, Mino Yang, J. L. Skinner; Two-dimensional infrared spectroscopy and ultrafast anisotropy decay of water. J. Chem. Phys. 2010; 132 (22): 224503. https://doi.org/10.1063/1.3454733
  2. T. l. C. Jansen,J. Knoester; Nonadiabatic Effects in the Two-Dimensional Infrared Spectra of Peptides:‚ÄČ Application to Alanine Dipeptide. J. Phys. Chem. B 2006 110 (45), 22910-22916. https://doi.org/10.1021/jp064795t

Can some who has experience implementing or calculating such data elaborate step-by-step on how to calculate a 2D infrared spectra or a related quantity?

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