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dc.contributor.authorYing, Fuming
dc.contributor.authorSu, Peifeng
dc.contributor.author苏培峰
dc.contributor.authorChen, Zhenhua
dc.contributor.authorShaik, Sason
dc.contributor.authorWu, Wei
dc.contributor.author吴玮
dc.date.accessioned2013-04-07T03:11:03Z
dc.date.available2013-04-07T03:11:03Z
dc.date.issued2012-05
dc.identifier.citationJOURNAL OF CHEMICAL THEORY AND COMPUTATION,2012,8(5):1608-1615zh_CN
dc.identifier.issn1549-9618
dc.identifier.urihttp://dx.doi.org/10.1021/ct200803h
dc.identifier.uriWOS:000303628400010
dc.identifier.urihttps://dspace.xmu.edu.cn/handle/2288/15513
dc.description.abstractA 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.zh_CN
dc.description.sponsorshipNatural Science Foundation of China [21120102035, 21003101]; Ministry of Science and Technology of China [2011CB808504]zh_CN
dc.language.isoenzh_CN
dc.publisherAMER CHEMICAL SOCzh_CN
dc.subjectGENERALIZED GRADIENT APPROXIMATIONzh_CN
dc.subjectCORRELATION-ENERGY CORRECTIONSzh_CN
dc.subjectHEITLER-LONDON METHODzh_CN
dc.subjectLOW-LYING STATESzh_CN
dc.subjectLOW-LYING STATESzh_CN
dc.subject2ND ROW ATOMSzh_CN
dc.subjectHARTREE-FOCKzh_CN
dc.subjectELECTRONIC-STRUCTUREzh_CN
dc.subjectCONFIGURATION-INTERACTIONzh_CN
dc.subjectDYNAMIC CORRELATIONzh_CN
dc.subjectDIATOMIC HYDRIDESzh_CN
dc.titleDFVB: A Density-Functional-Based Valence Bond Methodzh_CN
dc.typeArticlezh_CN


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