Parameter tables for: Three-Center Tight-Binding together with Multipolar Auxiliary Functions

General information This dataset contains ab-initio tight-binding parameters for selected element combinations and exchange-correlation functionals. All files have been generated with the Hotcent code (v2.0.0-rc.2) and are primarily intended for use with the Tibi program (>= v1.0.0-rc.1). Hotcent and Tibi are freely available at https://gitlab.com/mvdb/hotcent and https://gitlab.com/mvdb/tibi, respectively. This dataset may, for example, be used to reproduce the three-center tight-binding calculations in the following work, which also describes in more detail how the parameters have been generated: Van den Bossche M. Three-Center Tight-Binding together with Multipolar Auxiliary Functions. ChemRxiv. Cambridge: Cambridge Open Engage; 2023; This content is a preprint and has not been peer-reviewed. https://doi.org/10.26434/chemrxiv-2023-v7ljv Internal structure The PBE directory contains tables_*.zip files with parameter tables generated using the PBE functional for the following element combinations: C-H-O, C-H-N, C-H-Cl, N-O, S, P, Si-H, Si-O, Mg-O, Al-O, Fe-S, Ti-O, Pd-O and Pd-H. The PBEsol directory contains tables_*.zip files with parameter tables generated using the PBEsol functional for the following elements: Ni, Cu, Pd, Ag, Pt and Au. Both directories also contain the intermediate YAML files that have been created with the hotcent-basis tool (basis_yaml subdirectories). These served as input to the hotcent-tables tool used for generating the parameter tables. Also the corresponding ion files are included inside siesta_ion subdirectories, which can be used for density functional theory calculations with the same basis sets and pseudopotentials through the Siesta code (https://siesta-project.org/siesta). Usage In order to supply Tibi with the necessary parameter tables, the relevant tables_*.zip archives need to be downloaded and their contents need to be extracted and then gathered inside a single directory. Calculations on compounds consisting of silicon and oxygen atoms, for example, will need the content of tables_Si.zip, tables_O.zip and tables_O-Si.zip. The files inside the resulting tables_* directories then need to be moved so that all reside in the same directory. The path to this directory can then be passed to Tibi via its tbpar_dir input keyword. Acknowledgements This dataset has been generated by means of computational resources provided by the VSC (Flemish Supercomputer Center) which is funded by the Research Foundation - Flanders (FWO).