Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry.
Available Compute Programs:
Available Procedures:
See the documentation for more information.
BSD-3C. See the License File for more information.
A wrapper for Quantum Chemistry engines that adheres to the MolSSI QCSchema.
Quantum chemistry program executor and IO standardizer (QCSchema) for quantum chemistry.
Available Compute Programs:
Available Procedures:
See the documentation for more information.
BSD-3C. See the License File for more information.
A wrapper for Quantum Chemistry engines that adheres to the MolSSI QCSchema.
https://qcengine.readthedocs.io/en/latest/
BSD 3-Clause "New" or "Revised" License