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basis_ccpvtz.xml is actually aug-cc-pVTZ, not cc-pVTZ #54

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mjw99 opened this issue Jul 4, 2017 · 1 comment

mjw99 commented Jul 4, 2017

It would seem that https://github.com/tovganesh/metastudio/blob/master/metastudio/src/org/meta/math/qm/basis/basis_ccpvtz.xml contains data for the aug-cc-pVTZ basis set and not, as named, for cc-pVTZ . Can you confirm this?

Also do you have the source for this XML or the tool which you used to generate it?

Thanks,

Mark

Owner

tovganesh commented Mar 23, 2022

Yes, you are right about aug-cc-pVTZ.
XML was generated using a python script with, I guess the source being pyquante.

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