Compilation Gaussian excited state cases

[gabrielasd]

From the raw set of files for the gaussian database (UHF jobs), there are a few species, specifically cations of the transition metals row 4 (Z=22-30), that I am not sure how to add to the database.

It seems that for these cations the electronic configuration that was solved for corresponds to that of the isoelectronic species. For example for $Cr^{+1}$ the raw file corresponds to the multiplicity $4$ (which would be the ground state of Vanadium) instead of mult $6$.

[gabrielasd]

This is the list of problematic cases: (Z, charge, mult) # code (22, 1, 4) (22, 2, 3) # (23, 1, 5) (23, 2, 4) (23, 3, 3) # (24, 1, 6) (24, 2, 5) (24, 3, 4) (24, 4, 3) # (25, 2, 6) (25, 3, 5) (25, 4, 4) (25, 5, 3) # (26, 2, 5) (26, 3, 6) (26, 4, 5) (26, 5, 4) (26, 6, 3) # (27, 1, 3) (27, 2, 4) (27, 3, 5) (27, 4, 6) (27, 5, 5) (27, 6, 4) (27, 7, 3) # (28, 1, 2) (28, 2, 3) (28, 3, 4) (28, 4, 5) (28, 5, 6) (28, 6, 5) (28, 7, 4) (28, 8, 3) # (29, 1, 1) (29, 2, 2) (29, 3, 3) (29, 4, 4) (29, 5, 5) (29, 6, 6) (29, 7, 5) (29, 8, 4) (29, 9, 3) # (30, 2, 1) (30, 3, 2) (30, 4, 3) (30, 5, 4) (30, 6, 5) (30, 7, 6) (30, 8, 5) (30, 9, 4) (30, 10, 3)

[gabrielasd]

These cases can still be compiled and added to the database without requiring any change in the compilation script, however, one needs to assign them not as ground state but some excited state (there is a position in the label of the database file for this).

to figure the state I think the function load_nist_spectra_data from the nist compilation script could be useful. This function reads the information from the NIST atomic spectral data file in atomdb/data.

@PaulWAyers could these species be left for the future

[PaulWAyers]

We can leave them for the future.

It is also possible that these are the ground state at the HF level, but not experimentally.