A Comparison of Medium-Sized Basis Sets for the Prediction of Geometries, Vibrational Frequencies, Infrared Intensities and Raman Activities for Water
Published in Journal of Physics: Conference Series, 2019
Recommended citation: Ferrari, Brian C., and Chris J. Bennett. "A Comparison of Medium-Sized Basis Sets for the Prediction of Geometries, Vibrational Frequencies, Infrared Intensities and Raman Activities for Water." Journal of Physics: Conference Series. Vol. 1290. No. 1. IOP Publishing, 2019. https://iopscience.iop.org/article/10.1088/1742-6596/1290/1/012013/meta
This paper benchmarks various basis sets in predicting spectroscopic properties of water.