Dataset and Scripts for "Application of SAP-X2C to Spectroscopy and Comparison to Screened Nuclear Spin-Orbit Approximations"

Data for the publication "Application of SAP-X2C to Spectroscopy and Comparison to Screened Nuclear Spin-Orbit Approximations". This includes Energies and eigenvalues of Au2 (ASCII txt) Complete NMR results (ods and csv) Complete EPR results (ods, csv, and ASCII txt) Complete Mössbauer results (ods, csv, and ASCII txt) TDDFT UV/vis and near-infrared data (ASCII txt) GW-BSE X-ray absorption data (ods and csv) TDDFT X-ray absorption data (ASCII txt) Auxiliary basis set for TDDFT/GW-BSE (ASCII txt) Optimized structure of the bismuthinidene molecule (xyz) SAP-X2C basis sets as Fortran header files (h), README files on the construction and assessment of the compact basis sets (ASCII txt) as well as a Python script for the refit itself with TURBOMOLE (py) Extended Hückel vectors for all-electron relativistic SCF initial guess of Fr–Og in TURBOMOLE format (txt) Refitting of the SAP basis sets was done with the help of Claude Opus by Anthropic. Hückel vectors were constructed with this AI tool based on standard workflows for the Karlsruhe def2/dhf/x2c-type basis sets and the Dyall double-zeta basis without polarization functions at the SAP-X2C/UHF level in a finite nucleus model. Occupations for the SCF guess of Fr–Og with a superposition of atomic densities were further straightforwardly generated based on the elements Cs–Rn. Changes compared to previous version: Update Mössbauer data at PBE level with corrected basis set extension for contact densities (steep 2s+1p functions).