In a recent study, we extended the 3ob parameter set to include zirconium for applications in biomedicine and material science:
https://doi.org/10.1002/jcc.70140
The developed parametrization is fully compatible with the existing 3ob set. In particular, we generated the complete set of Slater-Koster files involving zirconium and all elements currently present in the 3ob set.
To make these parameters easily accessible to the community, we would like to contribute them to this repository. Would you be open to such a contribution. If so, I would be happy to prepare and submit a pull request with the relevant files and accompanying documentation.
In a recent study, we extended the 3ob parameter set to include zirconium for applications in biomedicine and material science:
https://doi.org/10.1002/jcc.70140
The developed parametrization is fully compatible with the existing 3ob set. In particular, we generated the complete set of Slater-Koster files involving zirconium and all elements currently present in the 3ob set.
To make these parameters easily accessible to the community, we would like to contribute them to this repository. Would you be open to such a contribution. If so, I would be happy to prepare and submit a pull request with the relevant files and accompanying documentation.