期刊
MOLECULAR PHYSICS
卷 115, 期 17-18, 页码 2110-2119出版社
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268976.2017.1288934
关键词
Multi-configurational diagnostic; electron correlation; orbital entanglement; density matrix renormalisation group
资金
- Fonds der Chemischen Industrie (Kekule PhD Fellowship)
- Schweizerischer Nationalfonds zur Forderung der Wissenschaftlichen Forschung [200020_169120]
One of the most critical tasks at the very beginning of a quantum chemical investigation is the choice of either a multi- or single-configurational method. Naturally, many proposals exist to define a suitable diagnostic of the multi-configurational character for various types of wave functions in order to assist this crucial decision. Here, we present a new orbital-entanglement-based multi-configurational diagnostic termed Z(s(1)). The correspondence of orbital entanglement and static (or non-dynamic) electron correlation permits the definition of such a diagnostic. We chose our diagnostic to meet important requirements such as well-defined limits for pure single-configurational and multi-configurational wave functions. The Z(s(1)) diagnostic can be evaluated from a partially converged, but qualitatively correct, and therefore inexpensive density matrix renormalisation group wave function as in our recently presented automated active orbital selection protocol. Its robustness and the fact that it can be evaluated at low cost make this diagnostic a practical tool for routine applications. [GRAPHICS] .
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