Journal
CHIMIA
Volume 71, Issue 4, Pages 170-176Publisher
SWISS CHEMICAL SOC
DOI: 10.2533/chimia.2017.170
Keywords
Chemical reactions; Orbital entanglement; Quantum chemistry; Strong correlation
Categories
Funding
- Schweizerischer Nationalfonds [20020_169120]
- Fonds der Chemischen Industrie
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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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