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Quantum Chemistry Advance Pure State Labs' Tayler Vitale has proposed measuring spin in quantum chemical calculations. On July 20, Vitale released an open audit of quantum chemical calculations of iron-sulfur clusters, checking the spin states obtained by the SQD method. Quantum chemistry seeks the electronic state of a molecule and compares the found options by energy. The iron-sulfur clusters have close-in-energy states with different total spin, a characteristic of the aggregate of electrons. A singlet has a total spin of zero, while a triplet and quintet describe other electronic configurations that affect the course of the reaction differently. The work of IBM and RIKEN applied SQD to [2Fe-2S] and [4Fe-4S] clusters, gathering a set of electronic configurations from quantum processor measurements. Vitale added a check of ⟨S²⟩, a quantity that shows the spin composition of the found state. According to his calculations, published SQD launches for these clusters gave high-spin mixtures, although the goal was a singlet. In the largest restored example of [2Fe-2S], he obtained ⟨S²⟩ = 1.3711 when expected for a singlet was zero. Vitale published the code, data, and reproduction commands, proposing to show the measured spin alongside energy and check the composition of close states, as cited in Nature Aging. 🔗 Read original →