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rpmuller / pyquante2

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.
http://pyquante.sourceforge.net
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Programatic fetching of basis set form databases and HDF5 storage tools. #2

Closed jvtrudel closed 5 years ago

jvtrudel commented 9 years ago

As proposed by @Konjkov in issue #1, it would be nice to be able to fetch basis sets from databases and store in a HDF5 file.

Basis Set Exchange database is a good candidate. It have have nice and modern features: they use xml Schema and allow programmatic download from their database.