autoCAS

SCINE autoCAS automates the crucial active-orbital-space selection step in multi-configurational calculations. Based on orbital entanglement measures derived from an approximate DMRG wave function, it identifies all strongly correlated orbitals to be included in the active space of a final, converged calculation.

homepage: https://github.com/qcscine/autocas

version	toolchain
2.3.1	iomkl/2023a

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