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	DFVB: A Density-Functional-Based Valence Bond Method
	Ying, Fuming ; Su, Peifeng ; Su PF(苏培峰) ; Chen, Zhenhua ; Shaik, Sason ; Wu, Wei ; Wu W(吴玮)
	2012-05
关键词	GENERALIZED GRADIENT APPROXIMATION CORRELATION-ENERGY CORRECTIONS HEITLER-LONDON METHOD LOW-LYING STATES LOW-LYING STATES 2ND ROW ATOMS HARTREE-FOCK ELECTRONIC-STRUCTURE CONFIGURATION-INTERACTION DYNAMIC CORRELATION DIATOMIC HYDRIDES
英文摘要	A new ab initio valence bond method with density-functional-based correlation correction, so-called DFVB, is presented. In the DFVB method, the dynamic correlation energy is taken into account by use of density correlation functional(s), while the static correlation energy is covered by the VBSCF wave function. Owing to incorporation of DFT methods, DFVB provides an economic route to improving the accuracy of ab initio VB theory. Various tests of the method are presented, including the spectroscopic parameters of a series of diatomic molecules, the dipole moments of the NF molecule for different electronic states, and the singlet-triplet gaps of the diradical species, chemical reactions barriers, and total charge-shift resonance energies. These tests show that DFVB is capable of providing high accuracy with relatively low computational cost by comparison to the currently existing post-VBSCF methods.; Natural Science Foundation of China [21120102035, 21003101]; Ministry of Science and Technology of China [2011CB808504]
语种	英语
出版者	AMER CHEMICAL SOC
内容类型	期刊论文
源URL	[http://dx.doi.org/10.1021/ct200803h]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Ying, Fuming,Su, Peifeng,Su PF,et al. DFVB: A Density-Functional-Based Valence Bond Method[J],2012.
APA	Ying, Fuming.,Su, Peifeng.,苏培峰.,Chen, Zhenhua.,Shaik, Sason.,...&吴玮.(2012).DFVB: A Density-Functional-Based Valence Bond Method..
MLA	Ying, Fuming,et al."DFVB: A Density-Functional-Based Valence Bond Method".(2012).

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