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Open Access Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes

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Quantum-chemical multi-configurational methods are required for a proper description of static electron correlation, a phenomenon inherent to the electronic structure of molecules with multiple (near-)degenerate frontier orbitals. Here, we review how a property of these frontier orbitals, namely the entanglement entropy is related to static electron correlation. A subset of orbitals, the so-called active orbital space is an essential ingredient for all multi-configurational methods. We proposed an automated selection of this active orbital space, that would otherwise be a tedious and error prone manual procedure, based on entanglement measures. Here, we extend this scheme to demonstrate its capability for the selection of consistent active spaces for several excited states and along reaction coordinates.
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Keywords: CHEMICAL REACTIONS; ORBITAL ENTANGLEMENT; QUANTUM CHEMISTRY; STRONG CORRELATION

Document Type: Research Article

Affiliations: 1: ETH Zurich Laboratorium fur Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zurich 2: ETH Zurich Laboratorium fur Physikalische Chemie Vladimir-Prelog-Weg 2, CH-8093 Zurich;, Email: [email protected]

Publication date: April 1, 2017

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  • International Journal for Chemistry and Official Membership Journal of the Swiss Chemical Society (SCS) and its Divisions

    CHIMIA, a scientific journal for chemistry in the broadest sense, is published 10 times a year and covers the interests of a wide and diverse readership. Contributions from all fields of chemistry and related areas are considered for publication in the form of Review Articles and Notes. A characteristic feature of CHIMIA are the thematic issues, each devoted to an area of great current significance.

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