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Orbital entanglement and CASSCF analysis of the Ru–NO bond in a Ruthenium nitrosyl complex

Complete active space self-consistent field (CASSCF) wavefunctions and an orbital entanglement analysis obtained from a density-matrix renormalisation group (DMRG) calculation are used to understand the electronic structure, and, in particular, the Ru–NO bond of a Ru nitrosyl complex. Based on the c...

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Detalles Bibliográficos
Autores principales:	Freitag, Leon, Knecht, Stefan, Keller, Sebastian F., Delcey, Mickaël G., Aquilante, Francesco, Bondo Pedersen, Thomas, Lindh, Roland, Reiher, Markus, González, Leticia
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	Royal Society of Chemistry 2015
Materias:	Chemistry
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4447059/ https://www.ncbi.nlm.nih.gov/pubmed/25767830 http://dx.doi.org/10.1039/c4cp05278a

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