Exchange Coupling Interactions from the Density Matrix Renormalization Group 
and N-Electron Valence Perturbation Theory: Application to a Biomimetic 
Mixed-Valence Manganese Complex

Römelt, Michael; Krewald, Vera Lucia; Pantazis, Dimitrios A.

doi:10.1021/acs.jctc.7b01035

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Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex

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Krewald, Vera Lucia
Research Department Neese, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society;

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Pantazis, Dimitrios A.
Research Department Neese, Max Planck Institute for Bioinorganic Chemistry, Max Planck Society;

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Römelt, M., Krewald, V. L., & Pantazis, D. A. (2018). Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex. Journal of Chemical Theory and Computation, 14(1), 166-179. doi:10.1021/acs.jctc.7b01035.

Cite as: https://hdl.handle.net/21.11116/0000-0005-975E-8

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