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SCM-NV / PLAMS

Python Library for Automating Molecular Simulations
https://www.scm.com/doc/plams
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Orca Improvements #126

Closed patrickmelix closed 1 year ago

patrickmelix commented 1 year ago

Adding some new energy features and sanity checks to the ORCA interface. Using this for a while now, did not experience any issues.

Let me know if there are problems.