Browsing by Author "González, Leticia"

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  • Orbital entanglement and CASSCF analysis of the Ru-NO bond in a Ruthenium nitrosyl complex 
    Freitag, Leon; Knecht, Stefan; Keller, Sebastian F.; Delcey, Mickaël G.; Aquilante, Francesco; Pedersen, Thomas Bondo; Lindh, Roland; Reiher, Markus; González, Leticia (Journal article / Tidsskriftartikkel / PublishedVersion; Peer reviewed, 2015)
    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, ...