Wil
Wil
This is extremely relevant to the QCSchema issue https://github.com/MolSSI/QCSchema/issues/12. It can be hard to specify a convention scheme without explicitly documenting it, as @tovrstra mentioned, so it would likely make...
I'd be in favour of using BSE to do this, especially since it already prepares the formatted lines, so we could just put it right into the template. If we...
[PySCF uses `libcint` as their AO integral engine](https://sunqm.github.io/pyscf/tutorial.html#access-ao-integrals)