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

文献类型：期刊论文

作者Li, Hongyang1,2; Liu, Wenjian1,2; Suo, Bingbing3
刊名JOURNAL OF CHEMICAL PHYSICS
出版日期2017-03-14
卷号146页码:12
ISSN号0021-9606
DOI10.1063/1.4977929
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.
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
资助项目NSFC[21273011] ; NSFC[21290192]
WOS研究方向Chemistry ; Physics
语种英语
WOS记录号WOS:000397313300005
出版者AMER INST PHYSICS
资助机构NSFC
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.

入库方式： OAI收割

来源：近代物理研究所

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