FermiQC / Molecules.jl

Library that handles atom structures as XYZ files and properties derived from it.
MIT License
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Thermo properties #19

Open gustavojra opened 2 years ago

gustavojra commented 2 years ago

Using simple models, one can compute translational and rotational partition functions using both classical or quantum models.

While the lack of vibrational and electronic partition functions impede real application, these components are needed and can be used downstream (e.g. in Fermi)