An error in the ANO-RCC/Sb basis functions

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g, SB , 1.6102280000, 0.5608620000, 0.5608620000

The last g function should be 0.224345000.

  • Bert Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Thanks for finding that. This has been corrected.

Bert

Quote:Zork Jul 10th 7:37 pm
g, SB , 1.6102280000, 0.5608620000, 0.5608620000

The last g function should be 0.224345000.

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This is not fixed in https://bse.pnl.gov/bse/portal
Am I missing something?

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Jellby,
I am afraid you are not missing something. I am trying to get this fixed but the software that manages the Basis Set Exchange chokes when I try to update such a large basis set. So, I need to go bug someone to get this fixed...
Huub

  • Huub Forum:Admin, Forum:Mod, NWChemDeveloper, bureaucrat, sysop
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Hi Jellby,
The issue is fixed now, and the ANO-RCC basis set for Sb should match the NWChem internal library.
Huub


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