The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties

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	The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties
	Xu, X ; Goddard, WA ; Xu X(徐昕)
刊名	http://dx.doi.org/10.1073/pnas.0308730100
	2004-03-02
关键词	GENERALIZED-GRADIENT APPROXIMATIONS HIGHLY CORRELATED SYSTEMS MOLECULAR NEGATIVE-IONS GAUSSIAN-BASIS SETS RARE-GAS ATOMS CORRELATION ENERGIES DIATOMIC-MOLECULES EXCHANGE ELECTRON APPLICABILITY
英文摘要	We derive the form for an exact exchange energy density for a density decaying with Gaussian-like behavior at long range. Based on this, we develop the X3LYP (extended hybrid functional combined with Lee-Yang-Parr correlation functional) extended functional for density functional theory to significantly improve the accuracy for hydrogen-bonded and van der Waals complexes while also improving the accuracy in heats of formation, ionization potentials, electron affinities, and total atomic energies [over the most popular and accurate method, B3LYP (Becke three-parameter hybrid functional combined with Lee-Yang-Parr correlation functional)]. X3LYP also leads to a good description of dipole moments, polarizabilities, and accurate excitation energies from s to d orbitals for transition metal atoms and ions. We suggest that X3LYP will be useful for predicting ligand binding in proteins and DNA.
语种	英语
出版者	P NATL ACAD SCI USA
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88525]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Xu, X,Goddard, WA,Xu X. The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties[J]. http://dx.doi.org/10.1073/pnas.0308730100,2004.
APA	Xu, X,Goddard, WA,&徐昕.(2004).The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties.http://dx.doi.org/10.1073/pnas.0308730100.
MLA	Xu, X,et al."The X3LYP extended density functional for accurate descriptions of nonbond interactions, spin states, and thermochemical properties".http://dx.doi.org/10.1073/pnas.0308730100 (2004).