Daniel Smith

> I see the most value in codes adopting QC JSON natively, but there is a lot of value in something like QCEngine doing the translation. I completely agree, but...

I guess on the flip side is there a reason to require ordering here and who does that enforcing since JSON Schema specs do not enforce it. I am hesitant...

Currently for QCArchive we use c) where order does matter to the most strict molecular identity due to the reasons mentioned above (there are less strict which this does not...

@cryos Thanks for the input. Do you have examples where schema document expected use? As @loriab implied we are already doing that with the `(2 * nat, )` language. It...

I think this is a good @loriab question who has thought about this quite a bit more than I have. Generally my thought was to explicitly tag the "99% case"...

The output of that these properties are attached to the method, basis, settings etc. It seems overkill to to point to these again in a property structure, no? I dont...

1) Does it particularly matter if someone documents a property that isn't widely know about/used? Codes that do not use construct the property can simply ignore it and if they...

@tovrstra Agreed, I think we can recommend tools. However, the spec itself is tool independent. Using slightly different conversion factors is tricky. We could take the following steps: - Request...

Psi4 uses the Molden format as shown for spherical, looks like libint does as well.

Worth thinking about other one electron properties like bond orders, ESPs, electronegativity, frequencies, etc. Best to work through a wholistic solution in this space so that everything can be consistent.