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MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
163 stars 79 forks source link

Add support for PySCF with DM21 functional #335

Open jchodera opened 2 years ago

jchodera commented 2 years ago

Is your feature request related to a problem? Please describe. We'd like to be able to perform QCEngine calculations using the new DM21 DFT functional.

Describe the solution you'd like One possible solution (until DM21 is available in psi4) would be to add PySCF support with support for DM21.

Describe alternatives you've considered Discussing potential psi4 support for DM21 here.

Additional context