MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
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add r2scan-3c and b97-3c to gcp harness #392

Closed hokru closed 1 year ago

hokru commented 1 year ago

mctc-gcp supports these and addition is required to bring these methods to psi4.

I can update the gcp harness myself soon.