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Proper reference for core-valence polarized ccECP-pCVQZ basis set for Iron? #95

Closed vvp-nsk closed 8 months ago

vvp-nsk commented 8 months ago

Hi!

Could you please specify what article must be cited for the basis set available at:

https://pseudopotentiallibrary.org/recipes/Fe/ccECP/Fe.cc-pCVQZ.gaussian

?

Thank you in advance!

With best regards, Victor

prckent commented 8 months ago

It is from https://doi.org/10.1063/1.5040472 which also has the ccECP Fe potential.

vvp-nsk commented 8 months ago

Many thanks for the prompt reply!