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Chemical insights into the electronic structure of Fe(II) porphyrin using FCIQMC, DMRG, and generalized active spaces
<div>Stochastic-CASSCF and DMRG procedures have been utilized to quantify the role of the electron correlation mechanisms that in a Fe-porphyrin model system are responsible for the differential stabilization of the triplet over the quintet state. Orbital entanglement diagrams and CI-coefficients of the wave function in a localised orbital basis allow for an effective interpretation of the role of charge-transfer configurations. A preliminary version of the <i>Stochastic Generalized Activedoi:10.26434/chemrxiv.12411125.v2 fatcat:jymekb52fjet7jbj6d6acjk6dm