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globus-labs / faster-molecular-hessians

Reduce the amount of computation needed for Hessians using machine learning
MIT License
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Add support for radicals #33

Closed WardLT closed 9 months ago

WardLT commented 9 months ago

Need to compute the multiplicity from the extXYZ file, pass it to the calculator, and - for Psi4 - remove the multiplicity information the input file.