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QMCPACK / pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
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ccECP 2024 potentials and basis sets #99

Closed aannabe closed 5 months ago

aannabe commented 5 months ago

This PR adds the latest ccECP potentials and basis sets. This set is described in this arxiv paper, which is accepted in JCP. The JCP paper info will be updated later once it is available.

This PR only adds the quantum chemistry package files: semi-local potentials and basis sets. The *.upf, *.xml, and related files will be added later by @bkincaid256 once this PR is merged.

Additional minor changes: Older Tb cc-p(C)VnZ basis sets were regenerated to use the same workflow as Gd. Tb and Sn accepted paper info was also added.

prckent commented 5 months ago

Can you please update https://github.com/QMCPACK/pseudopotentiallibrary/blob/main/includes/below.php in the next PR?

aannabe commented 5 months ago

I have some basic internal checks during the format conversion, but I agree we need better testing here. At the minimum, perhaps we can set up GitHub Actions for pyscf to run the ECP with all basis sets as a dry run (or some successful completion)?

We will update the below.php in the next PR.

Strangely, the Tb and Sn author info on the website didn't update for me after the merge. Also, the Tb augmented basis sets do not appear. Is this the same for you as well? I am investigating this now.