Uncertainty Quantification in First-Principles Predictions of Harmonic Vibrational Frequencies of Molecules and Molecular Complexes

  title={Uncertainty Quantification in First-Principles Predictions of Harmonic Vibrational Frequencies of Molecules and Molecular Complexes},
  author={Holden L Parks and Alan J. H. McGaughey and Venkatasubramanian Viswanathan},
  journal={The Journal of Physical Chemistry C},
Accurate prediction of molecular vibrational frequencies is important to identify spectroscopic signatures and reaction thermodynamics. In this work, we develop a method to quantify the uncertainty associated with density functional theory-predicted harmonic vibrational frequencies using the built-in error estimation capabilities of the Bayesian error estimation functional with van der Waals exchange–correlation functional. The method is computationally efficient as it estimates the uncertainty… 
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