Closed ladinesa closed 1 month ago
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Hi there,
I cannot see this upload, but is this the last one by Akseli Mansikkamäki (https://nomad-lab.eu/prod/v1/gui/upload/id/MASTxxsySg-SkFffP9j2Zw)? Do you know details on the data? I think he is studying magnetism in charged molecules, but I'd like to make sure.
Hi there,
I cannot see this upload, but is this the last one by Akseli Mansikkamäki (https://nomad-lab.eu/prod/v1/gui/upload/id/MASTxxsySg-SkFffP9j2Zw)? Do you know details on the data? I think he is studying magnetism in charged molecules, but I'd like to make sure.
Neither I can see the upload. @ladinesa Could you ask permissions to share the raw files or have us included?
@ladinesa Okay, I got access to the failing upload. You made the right call: there simply isn't any basis set mentioned. Likely, this is due to:
Still, this is pretty bad practice on Gaussian's side, as SCF routines shouldn't tacitly assume the basis set. Fro the long-term, I'll see if I can hunt down their default, though Gaussian is likely to have some complex logic in assigning it.
@JosePizarro3 Regarding the upload you linked, all the Gaussian files parsed well there. The issue seems to be with Orca, as we don't support CASSCF, yet. I have this on the planned list, but quite low.
We either add a schema there, or we harden the parsing not to fail for unrecognized methods.
Digging further, the default is STO-3G. I can see to improve on the current correction then.
@ndaelman there is a problematic test. is it possible for you to look at it so we can merge it already? thanks
So, some final comments here that will lead to new issues:
A parsing error for gaussian has been reported for this upload . The basis set cannot be resolved so I simply set it to None, but @ndaelman-hu you should know more.
The method normalizer also fails so I put up a fix in nomad.