Repository providing the basis set files for the q-vSZPs basis set and the non-adaptive q^avg-vSZPs variant. The basis set files are located in q-vSZPs_basis/ with the q-vSZPs being provided in TURBOMOLE format together witht the required ECP file.
The q^avg-vSZPs basis set is provided in TURBOMOLE, ORCA, and CP2K format.

To compute the atomic charges needed for the basis setup, the multicharge software can be used (https://github.com/thfroitzheim/multicharge) The EEQ_BC charges as used in the orignal publication [TBD] can be reproduced using the eeqbc2026-q-vSZPs-paper branch under (https://github.com/benbaed/multicharge-q-vSZPs-paper)

For a given file xyz format, the EEQ_BC charges can be computed using

multicharge -m eeqbc -json struc.xyz

(the coord format is also accepted, see mctc-lib (https://github.com/grimme-lab/mctc-lib) for conversion from other formats)

For full automatation, the JSON formatter provided under (https://stedolan.github.io/jq) can be used to write the ext.charges file

jq -c '.charges[]' multicharge.json > ext.charges

The ext.charges file now contains the atomic charges for each atom in the order of the structure file.

For an automatic setup of the basis set and generation of an ORCA input file, the q-vSZP software (https://github.com/grimme-lab/qvSZP) can be utilized. Example program command-line call:

qvSZP --struc struc.xyz --bfile q-vszps_basis --efile q-vszp_ecp --cm extonlyq --v --outname orca --conv TightSCF --defgrid 3 --d4par 1.0 1.1710 0.3478 5.5828 1.50

Here, the --cm extonlyq option instructs the code to read the external charge file named ext.charges (see previous step)

An alternative input generation using the CEH charge model (does not required an external charge file):

qvSZP --struc struc.xyz --bfile q-vszps_basis --efile q-vszp_ecp --cm ceh --v --outname orca --conv TightSCF --defgrid 3

--bfile and --efile provide the locations of the basis set and ecp files respectively (in TURBOMOLE format)
For an overview of the other options use --help

Benedikt Bädorf, Marcel Müller, Thomas Froitzheim and Stefan Grimme, 2026
chemrxiv: 10.26434/chemrxiv.15003662/v1

For the q-vSZP basis set:
Marcel Müller, Andreas Hansen and Stefan Grimme, J. Chem. Phys., 2023, 159, 164108.
DOI: 10.1063/5.0172373

For the bond capacity electronegativity equilibration charge model (EEQ_BC):
Thomas Froitzheim, Marcel Müller, Andreas Hansen, and Stefan Grimme, J. Chem. Phys., 2025, 162, 214109.
DOI: 10.1039/10.1063/5.0268978
chemrxiv: 10.26434/chemrxiv-2025-1nxwg

For the charge extended Hückel model (CEH):
Marcel Müller, Thomas Froitzheim, Andreas Hansen, and Stefan Grimme, J. Phys. Chem. A 2024, 128, 49, 10723–10736
DOI: 10.1063/5.0268978