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I was trying to convert the cc-pVTZ-DK3 basis set from turbomole format to CRYSTAL format. It is giving the basis set in a format that is not read by the CRYSTAL code. I have attached both files for t…
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Jetzt muss der Mail-Bereich installiert werden @suchja
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Thanks for continuing to collect the recovery data.
I wonder whether you could add the state/province level information to rawReport.csv, or a separate file? It would be helpful to see different p…
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Basis class should be able to deal with the use of different bases for different atoms.
Refer to nwchem for the route style
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While using this package (quite nice in general) in our research with Professor Nora Youngs, we discovered the methods NeuralCode.groebner_basis() and NeuralCode.universal_groebner_basis() are both de…
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Would it make sense to rebase this crate on top of parking lot (I asked about it providing a ticketed lock in Amanieu/parking_lot#40)? Or should a new crate be made?
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It seems vtsne is just tsne with an additional loss derived from reparameterization, something reminiscent of variational auto encoding. is there any paper explaining the theoretical basis?
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Request made by Marcio: Some basis sets have changed compared to https://www.basissetexchange.org/
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Due to the many refactors in interfaces, the C2 basis needs refactoring
(also, it may be worth to implement the code for Linear Response as in [[1]](#1))
## References
[1]
Bahsoun, Galatolo, Nisoli…
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I want to use output_path to my specific path. But it doesn't work when unpack basis.