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On the structure of Si(100) surface: importance of higher order correlations for buckled dimer.
Back S, Schmidt JA, Ji H, Heo J, Shao Y, Jung Y. Back S, et al. Among authors: jung y. J Chem Phys. 2013 May 28;138(20):204709. doi: 10.1063/1.4807334. J Chem Phys. 2013. PMID: 23742502 Free PMC article.
The symmetric dimers are still shown to be lower in energy than the buckled dimers when using the CASPT2 method on the DHDF optimized geometries, consistent with the previous results using B3LYP geometries [Y. Jung, Y. Shao, M. S. Gordon, D. J. Doren, and M. …
The symmetric dimers are still shown to be lower in energy than the buckled dimers when using the CASPT2 method on the DHDF optimized geomet …
8,721 results