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[ Source: qcengine  ]

Package: python3-qcengine (0.26.0-1)

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Kvantekemiprogramafvikler og IO-standardiseringsprogram

QCengine tilbyder et omslag til at injicere og fremstille QCSchema for en række kvantekemiprogrammer, hovedsagelig Psi4, NWchem, RDKit og Mopac.

Andre understøttede (muligvis proprietære) pakker inkluderer DFTD3, MOLPRO, MPD2, OpenMM, Q-Chem, Turbomole, xtb, CFour, GAMESS, Terachem og TorchANI.

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