Electron Correlation in the Iron(II) Porphyrin by Natural Orbital Functional Approximations
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DOI: 10.1021/acs.jctc.2c01093
Abstract: The relative stability of the singlet, triplet, and quintet spin states of iron(II) porphyrin (FeP) represents a challenging problem for electronic structure methods. While it is currently accepted that the ground state is a triplet,… read more here.
Keywords: quintet; correlation; functional approximations; orbital functional ... See more keywords