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Multi-configuration self-consistent field (MCSCF) — PySCF

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vibration-modes-pyscf/vibration.py at main · MarcusTL12/vibration-modes ...

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QC-DMET/src/pyscf_mp2.py at master · SebWouters/QC-DMET · GitHub

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Is it possible to create a PySCF-based ASE calculator with only mf as ...

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Full set of Natural Orbitals from CASSCF · Issue #352 · pyscf/pyscf ...

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