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Volumn 100, Issue 41, 1996, Pages 16502-16513

Harmonic vibrational frequencies: An evaluation of Hartree-Fock, Møller-Plesset, quadratic configuration interaction, density functional theory, and semiempirical scale factors

Author keywords

[No Author keywords available]

Indexed keywords


EID: 0011083273     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp960976r     Document Type: Article
Times cited : (7074)

References (66)
  • 36
    • 0003754095 scopus 로고
    • Ziesche, P., Eschria, H., Eds.; Akademie Verlag: Berlin
    • (a) Perdew, J. P. In Electronic Structure of Solids '91; Ziesche, P., Eschria, H., Eds.; Akademie Verlag: Berlin, 1991.
    • (1991) Electronic Structure of Solids '91
    • Perdew, J.P.1
  • 59
    • 85033038662 scopus 로고    scopus 로고
    • note
    • The GAUSSIAN 94 keyword Int=(grid=SG1grid) was used for calculations performed with GAUSSIAN 94 for the B3-PW91 DFT method.
  • 60
    • 85033054851 scopus 로고    scopus 로고
    • note
    • Obtained with the GAUSSIAN 92/DFT keyword: int=finegrid. We note also that GAUSSIAN 94 makes this grid the default grid for DFT calculations.
  • 61
    • 85033060285 scopus 로고    scopus 로고
    • note
    • Dynamic cutoff schemes are used to prescreen many grid points which would not yield a significant contribution. See ref 24 for more complete details.
  • 62
    • 85033044743 scopus 로고    scopus 로고
    • note
    • Obtained with the GAUSSIAN 92/DFT keyword iop(5/44=50194).
  • 64
    • 85033055034 scopus 로고    scopus 로고
    • note
    • The molecular and overall rms errors reported in ref 6 for ZPVEs are in error by factors of about 4 and 2, respectively.
  • 66
    • 85033034360 scopus 로고    scopus 로고
    • Numerical Algorithms Group - Mark 15, routine E04FDF
    • Numerical Algorithms Group - Mark 15, routine E04FDF.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.