Comments (6)
tovrstra
commented on June 15, 2024
Can you elaborate?
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FarnazH
commented on June 15, 2024
@matt-chan added this, so I don't know exactly what he had in mind.
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matt-chan
commented on June 15, 2024
Sorry, this what what I typed yesterday in the office.
We need to change the ordering of functions within shells > p so that
results are consistent with PySCF/LibInt C++, etc. I know how to do most of
it, so it's just a reminder for myself.
I think there's a ticket that exists for this within the old repo, but it
didn't get carried over to the new one.
Matt
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tovrstra
commented on June 15, 2024
OK. This is the issue with all the detail: theochem/horton#87 The main conclusion is that the ordering of the pure functions (D and up) needs to be changed to be consistent with PySCF, Psi4 and NWChem. See e.g. https://en.wikipedia.org/wiki/Table_of_spherical_harmonics#Real_spherical_harmonics.
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tovrstra
commented on June 15, 2024
See also MolSSI/QCSchema#12
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tovrstra
commented on June 15, 2024
This issue is superseded by #42.
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