Effect of basis set superposition error on the MP2 relative energies of gold cluster Au6

Kyoung Hoon Kim, Jong Chan Kim, Young Kyu Han

Research output: Contribution to journalArticlepeer-review

6 Scopus citations

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 languageEnglish
Pages (from-to)794-796
Number of pages3
JournalBulletin of the Korean Chemical Society
Volume30
Issue number4
DOIs
StatePublished - 2009

Keywords

  • Basis set superposition error
  • Coupled-cluster calculation
  • Density functional calculation
  • Effective core potential
  • Gold clusters

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