Reconstruction of Molecular Multipole Moments

Description

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.

Steps to reproduce

1. Water cluster geometries were extracted from DL_FFLUX molecular dynamics simulations of a 512-molecule water box performed at ambient temperature and pressure. Representative snapshots were selected for cluster sizes ranging from n=1 to 30 molecules. 2. For each extracted water cluster geometry, Gaussian16 was used to generate the corresponding wavefunctions and calculate system-level multipole moments. 3. The generated wavefunctions were analysed using AIMAll to perform Quantum Theory of Atoms in Molecules (QTAIM) analysis. Atomic charges, atomic multipole moments, and integration errors were obtained using both the Proaim and Promega5 integration schemes. 4. The atomic multipole moments were translated to the reference coordinate system using the Ichor software package. The origin was defined at the oxygen atom of the central water molecule. 5. Geometry optimisation of the extracted water clusters was performed using the translation–rotation–internal coordinate (TRIC) optimisation method interfaced with Gaussian16. 6. The resulting optimised cluster geometries were subsequently processed using the same Gaussian16, AIMAll, and Ichor workflow to obtain the corresponding electronic structure properties and atomic multipole moments.

Institutions

• University of Manchester

  England, Manchester

Categories

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