The SCAN330 dataset of first-principles molecular dynamics simulations of water*

We present the SCAN330 dataset of first-principles molecular dynamics simulations of liquid water [1] obtained using the Qbox code [2] and the SCAN meta-GGA density functional [3] at a temperature of 330 K. The dataset consists of 16 independent simulations with a cumulative duration of 696 ps. Structural properties, polarizability, infrared and Raman spectra are compared with experiment and with previous results of PBE simulations carried out at 400 K, showing a substantial improvement in all computed properties. The availability of multiple independent trajectories provides a measure of the uncertainty associated with computed spectra. All simulation data and trajectories are available at http://quantum-simulation.org and provide uncorrelated configurations for use in further investigations of the electronic structure of water.
[1] M. D. LaCount, F. Gygi, J. Chem. Phys. 151, 164101 (2019).
[2] http://qboxcode.org
[3] J. Sun, A. Ruzsinszky, J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015).