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The story of the Si6 magic cluster

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The Si6 cluster is considered as one of the best studied and well established theoretically and experimentally. Due to dynamic on top of static Jahn-Teller distortions its structure is not rigid and its energy hyper-surface is extremely flat. As a result high level correlation, beyond single-reference perturbation theory is necessary for the description of the electronic and geometric characteristics of this cluster. Failure to recognize this can lead to misunderstandings and discrepancies. The present work examines the geometric and electronic structure of Si6 using various theoretical techniques. This work can serve as a simple example of a case where a seemingly good agreement between theoretical and experimental results can be fortuitous or misleading.


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