Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(T) complete basis set limit

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	Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(T) complete basis set limit
	Sun, Meng ; Zhang, Igor Ying ; Wu, Anan ; Xu, Xin ; Wu AA(吴安安) ; Xu X(徐昕)
刊名	http://dx.doi.org/10.1063/1.4796485
	2013
关键词	CONSISTENT BASIS-SETS CORRELATED MOLECULAR CALCULATIONS SPIN-ROTATION CONSTANTS COUPLED-CLUSTER SINGLES AB-INITIO CALCULATIONS NMR CHEMICAL-SHIFTS GAUSSIAN-BASIS SETS GAS-PHASE CORRELATION-ENERGY HARTREE-FOCK
英文摘要	National Science Foundation of China (NSFC) [20703033, 21133004, 91027044]; Ministry of Science and Technology [2011CB808505, 2013CB834606]; In this work, we have calculated the nuclear magnetic resonance (NMR) shielding constants for 42 molecules at the levels of second order Moller-Plesset perturbation (MP2) and coupled-cluster singles and doubles model augmented by perturbative corrections for triple excitations CCSD(T). Basis set extrapolations to the complete basis set (CBS) limit have been performed. A focal-point analysis method for magnetic parameters was proposed here, which adds the [sigma(e)(CCSD(T)) - sigma(e)(MP2)] difference to theMP2/CBS number to approximate the corresponding CCSD(T)/CBS value. Systematical comparison has demonstrated the usefulness of this FPA-M/CBS scheme. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4796485]
语种	英语
出版者	AMER INST PHYSICS
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/89090]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Sun, Meng,Zhang, Igor Ying,Wu, Anan,et al. Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(T) complete basis set limit[J]. http://dx.doi.org/10.1063/1.4796485,2013.
APA	Sun, Meng,Zhang, Igor Ying,Wu, Anan,Xu, Xin,吴安安,&徐昕.(2013).Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(T) complete basis set limit.http://dx.doi.org/10.1063/1.4796485.
MLA	Sun, Meng,et al."Accurate prediction of nuclear magnetic resonance shielding constants: Towards the accuracy of CCSD(T) complete basis set limit".http://dx.doi.org/10.1063/1.4796485 (2013).