RMG-database
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(TZ PR) Add dlpno-ccsd(t)-f12/cc-pvtz//wb97m-v/def2-tzvpd to the reference database
I used the method of just calculating the single atoms. For hydrogen, I just took the final energy given after the SCF stage, as Orca cannot handle the couple cluster stages when there is just one electron. This should still be the correct final energy though.
Once I have more of the species calculated for this model chemistry I can check to see if the energies are unreasonable as @dranasinghe did for dlpno-ccsd(T).
Final note: TightPNO was used
I just realized that it doesn't really make sense to have energy/freq for atom energy model chemistries because the geometry level is irrelevant. I think the preferred way would probably to just have the energy level for atom energies but the composite model chemistries for BACs, etc. This would require adding some code that parses corresponding atom energies and BACs, etc. correctly (not scope of this PR, of course).
I just realized that it doesn't really make sense to have
energy/freqfor atom energy model chemistries because the geometry level is irrelevant. I think the preferred way would probably to just have theenergylevel for atom energies but the composite model chemistries for BACs, etc. This would require adding some code that parses corresponding atom energies and BACs, etc. correctly (not scope of this PR, of course).
This is an excellent point, I just realized this myself when I tried to use them. I made a fixup, but I forgot to push it. I'll do that now
The other option would be to include multiple identical atom energies with different model chemistries, but that's a little clunky.