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View Code? Open in Web Editor NEWA plugin that simplifies working with basis sets
License: MIT License
A plugin that simplifies working with basis sets
License: MIT License
Hello,
I believe there is obsolete documentation.
Command aiida-basis install sto-g3
does not work. I believe it should be aiida-basis install basisset
. However, is it possible to fetch the basis set directly from BSE? The help shows, there is options only to load basis from archive formats.
Best,
Otto
Currently, BasisSet
s are represented and stored by aiida-basis
as SingleFileData
s in AiiDA.
This implementation makes sense for numerical orbitals like OpenMX's PAOs because
However, this is not true in general.
Specifically, to support basis sets from the Basis Set Exchange, this architecture needs to be rethought.
I've opened this issue as a place to discuss what a more general implementation would look like.
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