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QMCPACK / pseudopotentiallibrary

Repository for PseudopotentialLibrary.org website and database
https://pseudopotentiallibrary.org
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Li ccECP 6Z bases are empty #107

Closed mcbennet closed 5 months ago

mcbennet commented 5 months ago

Hi all,

The Li ccECP 6Z basis sets are empty (see example below)

recipes/Li/ccECP/Li.aug-cc-pV6Z.gaussian

All the best,

prckent commented 5 months ago

Good to hear from you Chandler. Sorry about that. Will discuss today. Likely we should add some automation to check the final files -- this is also a concern for updates such as #105 .

aannabe commented 5 months ago

I checked the paper with accurate totals, and the Li 6Z entry is empty. So, it seems we never optimized 6Z basis sets for Li. The empty files crept in because the neighbor Be does have 6Z (due to non-zero correlation energy).

I will delete the Li 6Z in a PR. I checked for empty files and these are the only ones in the repo.