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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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Add aug-cc-pCF12VnZ basis sets #191

Open TiborGY opened 3 years ago

TiborGY commented 3 years ago

Please see Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar. The name in the article is written with a subscript, i.e. aug-cc-pCF12VnZ, I am not sure how to render that in a plain text environment. Maybe C_F12_V ?

susilehtola commented 3 years ago

@JGrantHill do you not have the CF12 sets in ccRepo?

JGrantHill commented 3 years ago

I don't have them on ccRepo (only the cc-pCVnZ-F12). In fact, I even forgot that I'd made them. I would usually recommend using cc-pCVnZ-F12 instead.

I have them in Molpro external format if that would be useful, although they are of the form: spd,B,aug-cc-pVDZ;c s,B,2.858246 p,B,11.107914

susilehtola commented 3 years ago

Since Grant recommends using the cc-pCVnZ-F12 sets, instead, I'm not sure we need these.