Automated Identification of Relevant Frontier Orbitals for Chemical Compounds and Processes.

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.

• Publication year

  2017

• Venue

  Chimia (Basel)

• Publication date

  2017-02-01

• Fields of study

  Medicine, Physics, Chemistry

• Identifiers
  DOI 10.2533/chimia.2017.170arXiv 1702.00450PMID 28446330
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

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