AEGISS combines DMRG single-orbital entropy screening with per-cluster atomic-orbital projections to semi-automatically construct compact active spaces, demonstrated on five molecular benchmarks.
Multireference Approaches for Excited States of Molecules
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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
AEGISS combines DMRG single-orbital entropy screening with per-cluster atomic-orbital projections to semi-automatically construct compact active spaces, demonstrated on five molecular benchmarks.