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Volumn 111, Issue 5, 1999, Pages 1815-1822

A comparison of methods for the calculation of NMR chemical shifts

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Indexed keywords


EID: 0001108719     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.479451     Document Type: Article
Times cited : (83)

References (28)
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    • note
    • In principle, in the presence of a magnetic field one should consider a dependence of the exchange correlation functional on the current density as in current density functional theory (CDFT) (see Ref. 13). However, calculations using approximated CDFT-funcrionals (see Ref. 14) have shown that σ̈ has a negligible dependence on the current density. Therefore it is omitted here.
  • 15
    • 85034119870 scopus 로고    scopus 로고
    • note
    • Equation (3) is obtained by the linear variation of the Hamiltonian of the system with respect to an applied magnetic field. Within DFT this linear variation is given by H9(1)=(A·p+p·A)/2c. Notice that within DFT and contrary to CDFT or Hartree-Fock, there is no linear variation of the self-consistent part of the potential energy since, for magnetic perturbations, the linear variation of the charge density is zero.
  • 18
    • 0000716279 scopus 로고    scopus 로고
    • F. Mauri and S. G. Louie, Phys. Rev. Lett. 76, 4246 (1996); K. Ohno, F. Mauri, and S. G. Louie, Phys. Rev. B 56, 1009 (1997).
    • (1996) Phys. Rev. Lett. , vol.76 , pp. 4246
    • Mauri, F.1    Louie, S.G.2
  • 19
    • 0002267268 scopus 로고    scopus 로고
    • F. Mauri and S. G. Louie, Phys. Rev. Lett. 76, 4246 (1996); K. Ohno, F. Mauri, and S. G. Louie, Phys. Rev. B 56, 1009 (1997).
    • (1997) Phys. Rev. B , vol.56 , pp. 1009
    • Ohno, K.1    Mauri, F.2    Louie, S.G.3
  • 21
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    • D. Woon and T. H. Dunning, Jr., J. Chem. Phys. 103, 4572 (1995); T. H. Dunning, Jr., ibid. 90, 1007 (1989).
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007
    • Dunning T.H., Jr.1
  • 22
    • 85034137266 scopus 로고    scopus 로고
    • note
    • The cc-pCVnZ basis sets for third-row elements are still unpublished and were obtained by personal communication from T. H. Dunning, Jr., and K. Peterson.
  • 23
    • 85034126434 scopus 로고    scopus 로고
    • See http://www.emsl.pnl.gov:2080/forms/basisform.html
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    • R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980); T. Clark, J. Chandrasekhar, and P. v. R. Schleyer, J. Comput. Chem. 4, 294 (1983); M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
    • (1980) J. Chem. Phys. , vol.72 , pp. 650
    • Krishnan, R.1    Binkley, J.S.2    Seeger, R.3    Pople, J.A.4
  • 26
    • 84986468715 scopus 로고
    • R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980); T. Clark, J. Chandrasekhar, and P. v. R. Schleyer, J. Comput. Chem. 4, 294 (1983); M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
    • (1983) J. Comput. Chem. , vol.4 , pp. 294
    • Clark, T.1    Chandrasekhar, J.2    V R Schleyer, P.3
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    • R. Krishnan, J. S. Binkley, R. Seeger, and J. A. Pople, J. Chem. Phys. 72, 650 (1980); T. Clark, J. Chandrasekhar, and P. v. R. Schleyer, J. Comput. Chem. 4, 294 (1983); M. J. Frisch, J. A. Pople, and J. S. Binkley, J. Chem. Phys. 80, 3265 (1984).
    • (1984) J. Chem. Phys. , vol.80 , pp. 3265
    • Frisch, M.J.1    Pople, J.A.2    Binkley, J.S.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.