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	Basis set dependence of the doubly hybrid XYG3 functional
	Zhang, Igor Ying ; Luo, Yi（Royal Inst Technol, Sch Biotechnol, Dept Theoret Chem） ; Xu, Xin ; Xu X(徐昕)
	2010-09
英文摘要	In the present study, we investigated the basis set dependence of XYG3, a newly developed doubly hybrid functional [Y. Zhang, X. Xu, and W. A. Goddard III, Proc. Natl. Acad. Sci. U.S.A. 106, 4963 (2009)], in prediction of (1) heats of formation (HOFs), (2) bond dissociation enthalpies (BDEs), (3) reaction barrier heights (RBHs), and (4) nonbonded interactions (NBIs). We used basis sets of triple-zeta quality starting from 6-311+G(d,p) with increasing completeness of the polarization functions to the largest Pople-type basis set 6-311++G(3df,3pd) and found that there was a continued improvement with larger basis sets. We showed that while HOF predictions were prone to basis set deficiencies, the basis set dependences in calculating BDEs, RBHs, and NBIs were mild. All of them converged fast with the increase of basis set size. We extended XYG3 to propose the XYG3o functional which was specifically optimized for a particular basis set in order to enhance its performance when using basis set of moderate size. With the 6-311+G(2df,p) basis set, XYG3o led to MADs of 2.56 kcal/mol for HOFs of the G3/99 set, 1.17 kcal/mol for BDEs of the BDE92/07 set, 1.11 kcal/mol for RBHs of the NHTBH38/04 and HTBH38/04 sets, and 0.40 kcal/mol for NBIs of the NCIE31/05 set, being comparable to those obtained by using XYG3/6-311++G(3df,3pd). (c) 2010 American Institute of Physics. [doi:10.1063/1.3488649]; NSFC [10774126]; Ministry of Science and Technology [2007CB815206, 2011CB808504]; Swedish National Infrastructure for Computing (SNIC)
语种	英语
出版者	AMER INST PHYSICS
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1063/1.3488649]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Zhang, Igor Ying,Luo, Yi,Xu, Xin,et al. Basis set dependence of the doubly hybrid XYG3 functional[J],2010.
APA	Zhang, Igor Ying,Luo, Yi,Xu, Xin,&徐昕.(2010).Basis set dependence of the doubly hybrid XYG3 functional..
MLA	Zhang, Igor Ying,et al."Basis set dependence of the doubly hybrid XYG3 functional".(2010).

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