Add Jorge DZP-ZORA & TZP-ZORA

[bennybp]

Adds:

• DZP-ZORA: All-electron double zeta valence quality plus polarization functions (ZORA)
• TZP-ZORA: All-electron triple zeta valence quality plus polarization functions (ZORA)

[susilehtola]

this looks odd, I think these should be spherical. I don't see the sources in the basis_set_exchange-historical repo

[bennybp]

I can double check the paper. The basis sets emailed to me were in nwchem format and missing SPHERICAL in the top line. I would assume they are spherical too

[susilehtola]

If they used NWChem, then the sets are cartesian...

[bennybp]

Skimming the papers, looks like they used ORCA for the calculations, but they sent the basis sets in NWChem format. Some of their previous basis sets were also Gaussian format.

[susilehtola]

These sets derive from the non-relativistic sets which are seriously wrong since the ROHF calculations failed silently for some atoms.

Using non-relativistic exponents is also wrong since relativity has significant effects on the primitives, as evinced by the Dyall sets, for instance...

[bennybp]

Some of the tests failed because we actually do already have some elements of the TZP-ZORA basis, just not following the usual naming convention for the jorge family.

So I force pushed a new version. This adds the new elements to TZP-ZORA, and renames (A)TZP-ZORA to jorge-(A)TZP-ZORA (keeping the previous name as an alias).