DFT GGA based datasets for H$_2$O potential energy surfaces, permanent moment and polarizability tensors

Abstract

We present in this article data on the computed potential energy surface, permanent moment surface (from dipole to hexadecapole) and polarizability surface (from dipole-dipole to quadrupole-quadrupole) for the H$_2$O molecule, calculated at the level of the generalized gradient approximation (GGA) in Kohn-Sham density functional theory (KS-DFT) in the grid-based projector augmented wave code GPAW, using the charge perturbation code C-pol. The GGA-based functionals are PBE, RPBE and BLYP. The monomer surfaces are composed of systematic, symmetry-reduced deformations of the H$_2$O monomer and comprise 10,000 configurations per functional, with traceless Cartesian tensor moment values reported as data strings in the xyz file format. In addition, we provide cluster datasets for n-H$_2$O aggregates (n = 2-6), sampled from liquid-like configurations and computed with the same KS-DFT settings, where each extended xyz file encodes the total interaction energy of the cluster in the comment line. Finally, ab initio molecular dynamics (AIMD) trajectories of periodic liquid water boxes, containing between 25 to 150 H$_2$O molecules at ambient conditions, are included, furnishing time series of atomic configurations and energies that are consistent with the monomer and cluster data and suitable for validating classical and machine-learned water models.