Bug in Gaussian'94 interface

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Hi,


the composition of the cc-pV7Z basis set in Gaussian'94 format is 8s7p6d5f4g3h2i1k.

However, the last function should be of J type (l=7), not of K type (l=8).

Please correct this in the Gaussian'94 interface.

To be exactly sure of the correct functionality, instead of
 K   1   1.00
5.2560000 1.0000000
in the basis set file you can write
 L=7   1   1.00
5.2560000 1.0000000
to be sure that the correct L-value is used.

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Bug or feature
Don't know if this should be considered a bug or a feature. We're in uncharted territory here, as there is very few basis sets of the 7Z or higher quality made and only for a couple of elements. The makers of these basis sets decided to designate l=7 as a K-function (i.e. skipping the J-type name). I can only speculate as to why, potentially because spin-orbit quantum number.

Anyway, in NWChem this naming convention (S, P, D, F, G, H, I, K, L, M) was adopted and utilized in the BSE. Addressing this extremely rarely seen feature will be put on the list, when we have some of our limited funds available.

Bert


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