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active space selection 1atomic valence active space 1multi-reference methods 1orbital entropy 1quantum computing 1

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1 paper

physics.chem-ph2026

AEGISS -- Atomic orbital and Entropy-based Guided Inference for Space Selection -- A novel semi-automated active space selection workflow for quantum chemistry and quantum computing applications

Fabio Tarocco, Pi A. B. Haase, Fabijan Pavošević +4

The paper introduces a semi‑automated workflow that combines atomic orbital projections with orbital entropy analysis to select balanced active spaces for multi‑reference quantum c…