Programs in this repository work with basis set files in the Priroda format (description) with some limitations. In this directory one can find basis sets used to generate all the examples provided:
If you want to generate starting orbitals for some other basis set:
- download it from Basis Set Exchange in the Dalton format and
- run the conversion script.
For example, to use STO-3G one can run in the main directory:
python3 basis/basisconv.py <((curl "https://www.basissetexchange.org/api/basis/sto-3g/format/dalton/?version=1&optimize_general=true")) > basis/sto3g.in
./q basis/sto3g.in your-molecule.in
Another way is to use the get_basis.py script (if you have PySCF).