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Integer electron-count cuts in variational second-order reduced-density-matrix theory. I. Molecular dissociation with fixed real-space and orbital partitions
Van Aggelen et al. [Phys. Chem. Chem. Phys. 11, 5558 (2009)] showed that variational second-order reduced-density-matrix (2-RDM) calculations with the standard two-index conditions dissociate diatomic molecules into fractionally charged atoms with energies far below the exact limit, a drastic violat
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