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MolSSI-BSE / basis_set_exchange

A repository for quantum chemistry basis sets
https://molssi-bse.github.io/basis_set_exchange/
BSD 3-Clause "New" or "Revised" License
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ano-pVXZ basis sets are incorrect #304

Open bennybp opened 8 months ago

bennybp commented 8 months ago

There may be some issues with the ano-pVXZ basis sets added in revision 07b8d40921db15fe5351ca8552e000230d0194db (PR #236)

For example, the ano-pVDZ and ano-pVTZ basis sets are identical. The rest should be checked as well against the reference

susilehtola commented 8 months ago

Yes, ano-pVDZ and ano-pVTZ sources are identical, as well(!)

I just re-checked the supporting info. The ano-pVDZ and ano-pVTZ files are different, but the only difference is in the first line

ano-pVDZ
!
! ANO basis sets from atomic MR-ACPF based on cc-pV6Z primitives
!
! H-Al: Neese, F.; Valeev, E.F J. Chem. Theo. Comp., 2010, submitted for publication
!

vs

ano-pVTZ
!
! ANO basis sets from atomic MR-ACPF based on cc-pV6Z primitives
!
! H-Al: Neese, F.; Valeev, E.F J. Chem. Theo. Comp., 2010, submitted for publication
!
!

I'll email Ed and Frank.

susilehtola commented 8 months ago

To me it looks like the issue only affects ano-pVDZ.

Also, I forgot to post here that I got an almost immediate reply from Frank:

silly mistake.

I suggest to take ano-pVQZ and delete the outermost function for each angular momentum.

This would thus give you ano-pVTZ, and then when you delete again the outermost function for each angular momentum, you would get ano-pVDZ.