Preprint
Jul 2026
Sample-based quantum diagonalization approach for open-shell transition-metal complexes in gas and implicit-solvent
Open-shell $3d$ transition-metal complexes challenge electronic-structure methods because competing spin states, charge transfer, and solvation jointly determine their energetics. Here, we combine sample-based quantum diagonalization (SQD) with the integral-equation-formalism polarizable continuum model (IEF-PCM), exte...
David R. David, Vedangi Pathak, Marek Kowalik et al.
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