Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules

doi:10.1002/jcc.20934

ICCAS OpenIR

	Local approach to coupled cluster evaluation of polarizabilities for long conjugated molecules
	Li, Qingxu 1,2; Yi, Yuanping 1,2; Shuai, Zhigang 1
	2008-07-30
Source Publication	JOURNAL OF COMPUTATIONAL CHEMISTRY
ISSN	0192-8651
Volume	29 Issue:10 Pages:1650-1655
Abstract	Electron 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.
Keyword	Local Molecular Orbital Coupled Cluster Conjugated Polymer Polarizability Linear Scaling
DOI	10.1002/jcc.20934
Indexed By	SCI
Language	英语
WOS ID	WOS:000257038200013
Publisher	JOHN WILEY & SONS INC
Citation statistics	Cited Times:11[WOS] [WOS Record] [Related Records in WOS]
Document Type	期刊论文
Identifier	http://ir.iccas.ac.cn/handle/121111/65330
Collection	中国科学院化学研究所
Corresponding Author	Shuai, Zhigang
Affiliation	1.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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