期刊
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
卷 3, 期 21, 页码 3129-3135出版社
AMER CHEMICAL SOC
DOI: 10.1021/jz301319v
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资金
- Swiss national science foundation SNF [200020-132542/1]
- Hungarian Research Fund (OTKA) [K73455, K100908]
- Fonds der Chemischen Industrie
- Alexander von Humboldt foundation
- ETH Zurich
- Swiss National Science Foundation (SNF) [200020_132542] Funding Source: Swiss National Science Foundation (SNF)
Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multireference nature of electronic structures as well as of the dominant contributions to the correlation energy can facilitate the decision regarding the optimum quantum chemical method of choice. We propose concepts from quantum information theory as orbital entanglement measures that allow us to evaluate the single- and multireference character of any molecular structure in a given orbital basis set. By studying these measures we can detect possible artifacts of small active spaces.
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