Effect of Basis Set Superposition Error on the MP2 Relative Energies of Gold Cluster Au6

Bulletin of the Korean chemical society

Young Kyu Han¹  Jong Chan Kim¹  Kyoung Hoon Kim¹ 

关键词: Gold clusters;    Density functional calculation;    Coupled-cluster calculation;    Basis set superposition error;    Effective core potential;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

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-�? 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.

【 授权许可】

Unknown