MBIS valence widths

Question

MBIS valence widths

Closed this issue 2 years ago · 5 comments

Would it be possible to add MBIS valence widths to the dataset? I know psi4 computes these automatically when an MBIS calculation is done.

Answer 1 · 2023-01-11T23:02:12.000Z

Yes, it looks like that information is present in QCArchive. You can use the downloader script to get a copy of the dataset including it. Just edit config.yaml and add 'MBIS VALENCE WIDTHS' to the list of values.

Answer 2 · 2023-01-11T23:06:13.000Z

Excellent! I will give this a try.

Answer 3 · 2023-01-11T23:06:47.000Z

I don't suppose the whole density matrix was saved to QCArchive?

Answer 4 · 2023-01-11T23:08:33.000Z

No, that would have taken way more storage than they had!

Answer 5 · 2023-01-11T23:09:01.000Z

I figured that might be the case! Thanks!