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	General method for symmetry orbitals and tensors in electronic structure calculations
	Zhou, TJ ; Mo, YR ; Mo YR(莫亦荣)
	1999-01-12
关键词	point group symmetry symmetry orbital symmetry orbital tensor (SOT) SOT self-consistent field (SCF) SOT double configuration interaction (DCI)
英文摘要	The symmetry orbital tensor (SOT) method, which makes full use of symmetries in all point groups and can be applied to the self-consistent field (SCF) and post-SCF calculations, is introduced. The principal feature of this method is the definition of the symmetry orbitals (SOs). Any element in a molecular point group will transform one SO to another equivalent SO or simply to itself, and no mixture among SOs exists. Thus, although the SOs for non-Abelian point groups may adapt to reducible representations, their transformation properties are much simpler than in conventional treatments. This article also presents a general scheme to generate SOs for all point groups. The direct products of N SOs form an Nth-rank SOT group, and each matrix element between SOTs is the product of a physical factor and a geometric factor. Compared with the canonical molecular orbitals, the use of SOs can noticeably reduce the computation efforts by decreasing the number of integrals needed in the SCF calculations or the number of configurations needed in the configuration interaction (CI) calculations. The SOT-SCF and SOT-CI approaches are formulated and a preliminary SOT-SCF program is written. Pilot calculations demonstrate the value of the SOT approach, at least at the closed-shell Hartree-Fock level. (C) 1999 John Wiley & Sons, Inc.
语种	英语
出版者	JOHN WILEY & SONS INC
内容类型	期刊论文
源URL	[http://dx.doi.org/doi:10.1002/(SICI)1096-987X(199902)20:3<305::AID-JCC3>3.0.CO;2-M]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Zhou, TJ,Mo, YR,Mo YR. General method for symmetry orbitals and tensors in electronic structure calculations[J],1999.
APA	Zhou, TJ,Mo, YR,&莫亦荣.(1999).General method for symmetry orbitals and tensors in electronic structure calculations..
MLA	Zhou, TJ,et al."General method for symmetry orbitals and tensors in electronic structure calculations".(1999).

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