SYMMETRY ADAPTATION OF CONFIGURATION BASIS IN MCSCF METHOD

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	SYMMETRY ADAPTATION OF CONFIGURATION BASIS IN MCSCF METHOD
	ZHOU, TJ ; LIU, AM ; Zhou TJ(周泰锦)
刊名	http://dx.doi.org/10.1007/BF01132797
	1994-10
关键词	MOLECULAR ELECTRONIC WAVEFUNCTIONS UNITARY-GROUP APPROACH SPACE SCF METHOD ORBITALS
英文摘要	A novel approach of space symmetry adaptation is developed for multiconfigurational (MC) functions in fully optimized reaction space and complete active space SCF calculations. The bonded tableau and two box symmetric tableau are basic representations (rep) of configuration functions; the group symmetric localized orbitals are used as one-electron orbitals. The method is proposed for generating a complete and orthonormal set of MC single excited functions. The redundant variable in MCSCF can be eliminated by symmetry adaptation.
语种	英语
出版者	THEOR CHIM ACTA
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88459]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	ZHOU, TJ,LIU, AM,Zhou TJ. SYMMETRY ADAPTATION OF CONFIGURATION BASIS IN MCSCF METHOD[J]. http://dx.doi.org/10.1007/BF01132797,1994.
APA	ZHOU, TJ,LIU, AM,&周泰锦.(1994).SYMMETRY ADAPTATION OF CONFIGURATION BASIS IN MCSCF METHOD.http://dx.doi.org/10.1007/BF01132797.
MLA	ZHOU, TJ,et al."SYMMETRY ADAPTATION OF CONFIGURATION BASIS IN MCSCF METHOD".http://dx.doi.org/10.1007/BF01132797 (1994).