“…Over the past decades, the applicability of quantum chemical DMRG has been studied for various molecular systems, ranging from basic molecules, such as water molecule, 3,6,7 to polymeric organic systems, such as polyenes, 10,11,14,23 acenes, 12,13 polycarbenes, 17,45 graphene nanoribbons, 47 etc. Inorganic chemical systems are also included in the application domain, such as chromium dimer, 5,27,44,46,51,53 dicopper-dioxygen isomers, 35,44,55 tetranuclear manganese cluster, 49 2Fe-2S/ 4Fe-4S clusters, 21,22 etc; their full single-shell (or even double-shell) valence d-block configurations can be highly correlated using the DMRG method with such a great accuracy to account for the full quantum degrees of freedom and with an affordable computational cost.…”