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Communication: DMRG-SCF study of the singlet, triplet, and quintet states of oxo-Mn(Salen).

The Journal of chemical physics, no. 24 (2014): 241103-241103

被引用54|浏览8
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We use CheMPS2, our free open-source spin-adapted implementation of the density matrix renormalization group (DMRG) [S. Wouters, W. Poelmans, P. W. Ayers, and D. Van Neck, Comput. Phys. Commun. 185, 1501 (2014)], to study the lowest singlet, triplet, and quintet states of the oxo-Mn(Salen) complex. We describe how an initial approximate D...更多

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