Ground-state reconstruction of the Si(0 0 1) surface: Symmetric versus buckled dimers

Chemical Physics Letters

Volumn 362, Issue 5-6, 2002, Pages 559-566

  Bokes, P ^a   Stich I ^a   Mitas, L ^b  

^a SLOVAK UNIVERSITY OF TECHNOLOGY   (Slovakia)

^b NORTH CAROLINA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0037179465     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0009-2614(02)01081-3     Document Type: Article

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35. This value is calculated using DFT geometries. However, we believe, that the substantial difference compared to n = 3 is not entirely caused by the use of DFT geometries within MCSCF, but is due, in part, to a much larger set of configurations included (1764 compared to 175). Therefore, some part of dynamical correlation could already be recovered in this case.