Reconstruction of Molecular Multipole Moments

This dataset contains water clusters extracted from DL_FFLUX molecular dynamics simulations performed at ambient temperature and pressure. For each cluster size n = 1–30, the dataset includes 100 geometrical snapshots together with Quantum Theory of Atoms in Molecules (QTAIM) properties calculated using AIMAll. These properties comprise atomic integration errors, atomic charges, and atomic multipole moments obtained using both the Proaim and Promega5 integration schemes, as well as Gaussian system charges and multipole moments. The levels of theory studied are the B3LYP/6-31+G(d,p), B3LYP/aug-cc-pVTZ, MP2/6-31+G(d,p), MP2/aug-cc-pVTZ, and CCSD/6-31+G(d,p) . All atomic multipole moments are reported with respect to the oxygen atom of the central water molecule, which is translated to the origin (0,0,0). The Filtered Clusters directory contains the subset of clusters for which the integration errors of all three atoms in the central water molecule do not exceed 1 kJ/mol. The Optimised Clusters directory contains the same types of data for geometry-optimised water clusters.