Replication package for “The gain comes from the solver: energy and spin identity in sample-based quantum diagonalization, from N₂ to iron–sulfur clusters”: scripts, result records and IBM Quantum job records for a combined SQD loop on N₂, [2Fe-2S] and [4Fe-4S], a spin-penalised selected-CI solver, and an exact N₂ window.
quantum-chemistry nitrogen reproducibility qiskit replication-package sqd ibm-quantum orbital-optimization sample-based-quantum-diagonalization spin-contamination iron-sulfur-clusters selected-configuration-interaction heat-bath-configuration-interaction spin-penalty
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Updated
Nov 8, 2026 - Python