A package for operating Quantum Chemistry programs using qcio standardized data structures. Compatible with TeraChem, psi4, QChem, NWChem, ORCA, Molpro, geomeTRIC and many more.
MIT License
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Upgraded to qcio>=0.8.1 to fix QCElemental default sneaky rotation an… #21
…d translation of Molecule coordinates without user consent.