python3-qcengine

Quantum chemistry program executor and IO standardizer

Description

QCEngine provides a wrapper to ingest and produce QCSchema for a variety of quantum chemistry programs, most notably Psi4, NWchem, RDKit and Mopac.

Other supported (possibly proprietary) packages include DFTD3, MOLPRO, MPD2, OpenMM, Q-Chem, Turbomole, xtb, CFour, GAMESS, Terachem and TorchANI.

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Homepage

https://github.com/MolSSI/QCEngine


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Install python3-qcengine