Include Grimme vDZP basis for wB97X-3c method

[susilehtola]

Closes #266

[marcelmbn]

Is there anything I could still help with from my/our side? Or are there more technical reasons on the BSE side (CI etc.) that stand in the way of merging the PR?

[jevandezande]

@bennybp, is there anything that I can do to help get this merged in? What stands in the way of merging this PR?

[bennybp]

Sorry, this one slipped under my radar! I had been traveling for a good chunk of August.

The only modification need was renaming the data file so the tests pass (which I've done).

[marcelmbn]

Thank you for the last changes and for merging the code! Just a quick question – is there a release or similar required until the basis set can be downloaded from https://www.basissetexchange.org/? Or is this an automatic process?

[susilehtola]

Thank you for the last changes and for merging the code! Just a quick question – is there a release or similar required until the basis set can be downloaded from https://www.basissetexchange.org/? Or is this an automatic process?

Yes, the website is only updated once a new stable release has been made. For immediate access to the basis set, please clone the master branch of the git repo and use the command line utilities to get the basis sets in the wanted format.

[marcelmbn]

Thank you for the last changes and for merging the code! Just a quick question – is there a release or similar required until the basis set can be downloaded from https://www.basissetexchange.org/? Or is this an automatic process?

Yes, the website is only updated once a new stable release has been made. For immediate access to the basis set, please clone the master branch of the git repo and use the command line utilities to get the basis sets in the wanted format.

As long as it will be part of the next stable release and the work is basically done, that's fine. 🙂