Table 1 Dissociation energy (\(\Delta E(r=10~\mathring{\mathrm{A}} )\)) versus active space size for CCSD and UCCSD fragment solvers, using the fragmentation strategy depicted in Fig. 2b. For even numbers of active orbitals, equal numbers of occupied and unoccupied orbitals are used. For the case when 9 active orbitals are considered, 4 of them are HOMO and 5 of them LUMO

From: Modelling carbon capture on metal-organic frameworks with quantum computing