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

@article{Parks2018UncertaintyQI, 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}, year={2018} }

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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