Localization of open-shell molecular orbitals via least change from fragments to molecule

doi:10.1063/1.4977929

	Localization of open-shell molecular orbitals via least change from fragments to molecule
	Li, Hongyang 1,2; Liu, Wenjian 1,2; Suo, Bingbing 3
刊名	JOURNAL OF CHEMICAL PHYSICS
	2017-03-14
卷号	146 页码:12
ISSN号	0021-9606
DOI	10.1063/1.4977929
英文摘要	Both top-down and bottom-up localization schemes are proposed for constructing localized molecular orbitals (LMOs) of open-shell systems, via least change from fragments to molecule. The success of both schemes stems from (1) the primitive fragment LMOs that are local not only in space but also in energy and (2) the "conquer step" that allows arbitrary assignment of the unpaired electrons to fragments. Moreover, integral occupations are retained, so as to facilitate subsequent treatment of electron correlation and excitation. Published by AIP Publishing.
资助项目	NSFC[21273011] ; NSFC[21290192]
WOS关键词	HARTREE-FOCK ORBITALS ; ELECTRONIC-STRUCTURE CALCULATIONS ; CONSISTENT-FIELD METHOD ; BASIS-SETS ; AB-INITIO ; QUANTUM-MECHANICS ; WANNIER FUNCTIONS ; ELONGATION METHOD ; EFFICIENT METHOD ; PROGRAM PACKAGE
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000397313300005
资助机构	NSFC
内容类型	期刊论文
源URL	[http://119.78.100.186/handle/113462/44450]
专题	中国科学院近代物理研究所
通讯作者	Liu, Wenjian
作者单位	1.Peking Univ, Coll Chem & Mol Engn, Inst Theoret & Computat Chem, State Key Lab Rare Earth Mat Chem & Applicat,Beij, Beijing 100871, Peoples R China 2.Peking Univ, Ctr Computat Sci & Engn, Beijing 100871, Peoples R China 3.Northwest Univ, Inst Modern Phys, Xian 710069, Peoples R China
推荐引用方式 GB/T 7714	Li, Hongyang,Liu, Wenjian,Suo, Bingbing. Localization of open-shell molecular orbitals via least change from fragments to molecule[J]. JOURNAL OF CHEMICAL PHYSICS,2017,146:12.
APA	Li, Hongyang,Liu, Wenjian,&Suo, Bingbing.(2017).Localization of open-shell molecular orbitals via least change from fragments to molecule.JOURNAL OF CHEMICAL PHYSICS,146,12.
MLA	Li, Hongyang,et al."Localization of open-shell molecular orbitals via least change from fragments to molecule".JOURNAL OF CHEMICAL PHYSICS 146(2017):12.