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Volumn 109, Issue 24, 1998, Pages 10587-10593

Comparison of the performance of local, gradient-corrected, and hybrid density functional models in predicting infrared intensities

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Indexed keywords


EID: 0000496681     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476518     Document Type: Article
Times cited : (172)

References (48)
  • 1
    • 0000355296 scopus 로고
    • in edited by D. Yarkony World Scientific, Singapore
    • P. Pulay in Modern Electronic Structure Theory, edited by D. Yarkony (World Scientific, Singapore, 1995), p. 1191.
    • (1995) Modern Electronic Structure Theory , pp. 1191
    • Pulay, P.1
  • 21
    • 21844435925 scopus 로고    scopus 로고
    • * and 6-311+G(3df,3pd) basis sets, S-VWN and B-LYP basis set dependence data and comparisons with experiment. E-PAPS document files may be retrieved free of charge from our FTP server (http://www.aip.org/epaps/epaps.html) or from ftp.aip.org in the directory /epaps/. For further information, e-mail: paps@aip.org or fax: 516-576-2223.
    • * and 6-311+G(3df,3pd) basis sets, S-VWN and B-LYP basis set dependence data and comparisons with experiment. E-PAPS document files may be retrieved free of charge from our FTP server (http://www.aip.org/epaps/epaps.html) or from ftp.aip.org in the directory /epaps/. For further information, e-mail: paps@aip.org or fax: 516-576-2223.
  • 32
    • 0003754095 scopus 로고
    • in edited by P. Ziesche and H. Eschrig Akademie Verlag, Berlin
    • J. P. Perdew, in Electronic Structure of Solids, edited by P. Ziesche and H. Eschrig (Akademie Verlag, Berlin, 1991).
    • (1991) Electronic Structure of Solids
    • Perdew, J.P.1
  • 38
    • 84986468715 scopus 로고
    • T. Clark, J. Chandrasekhar, G. W. Spitznagel, and P. v. R. Schleyer, J. Comput. Chem. 4, 294 (1983).
    • (1983) J. Comput. Chem. , vol.4 , pp. 294
    • Clark, V.P.R.1
  • 41
    • 21844470659 scopus 로고    scopus 로고
    • note
    • -1 for CCSD(T)-CCSD with the TZ(2df,2pd) basis set (Ref. 20
  • 46
    • 21844447528 scopus 로고    scopus 로고
    • note
    • Note, however, that the calculations yield harmonic frequencies, whereas the observed values are anharmonic fundamentals which are typically 5% lower than the experimental harmonic frequencies.
  • 47
    • 21844478955 scopus 로고    scopus 로고
    • note
    • Omitted due to the high computational cost of obtaining QCISD/6-311+G(3df,3pd) results.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.