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Bootstrap Embedding for Molecules

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Figure

Figure 1. Schematic illustration of the BE matching conditions on a 1D lattice model. Site 3 is the center of fragment B and the edge of fragments A and C, which gives rise to the matching conditions in eq 5 (blue arrows)
Figure 2. Schematic illustration of distance-based fragmentation for arbitrary orbital connectivity
Figure 4. CASCI with a minimum active space is also included for comparison.
Figure 7. CPU time as a function of basis size for three primary steps in BE(5) calculations of the six polyacene chains in Figure 5

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