Abstract
We have studied the structures and stabilities of Au6 to explore the origin of the large discrepancy between relative energies obtained from the density functional theory (DFT) and ab initio correlated levels of theory. The MP2 methods significantly overestimate the stability of the non-planar isomer when the double-ζ polarization quality of basis sets, such as LANL2DZ+1f and CEP31G+1f, are used. However, we show that such preference for the non-planar structure at the MP2 level mainly originates from the large basis set superposition error.
Original language | English |
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Pages (from-to) | 794-796 |
Number of pages | 3 |
Journal | Bulletin of the Korean Chemical Society |
Volume | 30 |
Issue number | 4 |
DOIs | |
State | Published - 2009 |
Keywords
- Basis set superposition error
- Coupled-cluster calculation
- Density functional calculation
- Effective core potential
- Gold clusters