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Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules
Li, Qingxu1,2; Yi, Yuanping1,2; Shuai, Zhigang1
2008-07-30
Source PublicationJOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN0192-8651
Volume29Issue:10Pages:1650-1655
AbstractElectron correlation effect in conjugated polymer is a long-standing problem, especially for the nonlinear optical properties. We have implemented a spin-adapted Coupled Cluster with singles and doubles excitation with local molecular orbital approach. As a first application, we evaluate the static polarizability of conjugated polyene chains with finite field approach. It is found that the local molecular orbital approach can tremendously reduce the computational costs at sufficiently high accuracy. It is also found that the electron correlation can largely reduce the molecular polarizability with respect to the Hartree-Fock mean field results. (C) 2008 Wiley Periodicals, Inc.
KeywordLocal Molecular Orbital Coupled Cluster Conjugated Polymer Polarizability Linear Scaling
DOI10.1002/jcc.20934
Indexed BySCI
Language英语
WOS IDWOS:000257038200013
PublisherJOHN WILEY & SONS INC
Citation statistics
Cited Times:11[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/65330
Collection中国科学院化学研究所
Corresponding AuthorShuai, Zhigang
Affiliation1.Chinese Acad Sci, Key Lab Organ Solids, Beijing Natl Lab Mol Sci, Inst Chem, Beijing 100080, Peoples R China
2.Chinese Acad Sci, Sch Chem Sci, Grad Univ, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
Li, Qingxu,Yi, Yuanping,Shuai, Zhigang. Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2008,29(10):1650-1655.
APA Li, Qingxu,Yi, Yuanping,&Shuai, Zhigang.(2008).Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules.JOURNAL OF COMPUTATIONAL CHEMISTRY,29(10),1650-1655.
MLA Li, Qingxu,et al."Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules".JOURNAL OF COMPUTATIONAL CHEMISTRY 29.10(2008):1650-1655.
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