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Volumn 9, Issue 1-4, 1999, Pages 81-84

Cluster geometries from density functional calculations - prospects and limitations

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; DENSITY FUNCTIONAL THEORY;

EID: 0033472886     PISSN: 14346060     EISSN: None     Source Type: Journal    
DOI: 10.1007/PL00010957     Document Type: Article
Times cited : (6)

References (20)
  • 3
    • 51149210200 scopus 로고
    • See, for example, R.O. Jones, O. Gunnarsson: Rev. Mod. Phys. 61, 689 (1989); Density Functional Theory, NATO ASI Series, Series B: Physics, Vol. 337, ed. by E.K.U. Gross, R.M. Dreizler (Plenum, New York 1995)
    • (1989) Rev. Mod. Phys. , vol.61 , pp. 689
    • Jones, R.O.1    Gunnarsson, O.2
  • 6
    • 0000732442 scopus 로고
    • R.O. Jones, D. Hohl: J. Chem. Phys. 92, 6710 (1990); R.O. Jones, G. Seifert: J. Chem. Phys. 96, 7564 (1992)
    • (1990) J. Chem. Phys. , vol.92 , pp. 6710
    • Jones, R.O.1    Hohl, D.2
  • 7
  • 11
    • 6044269870 scopus 로고
    • A detailed survey of carbon cluster research to 1989 has been given by W. Weltner, Jr., R.J. Van Zee: Chem. Rev. 89, 1713 (1989)
    • (1989) Chem. Rev. , vol.89 , pp. 1713
    • Weltner W., Jr.1    Van Zee, R.J.2
  • 13
    • 4243553426 scopus 로고
    • exchange energy
    • A.D. Becke: Phys. Rev. A 38, 3098 (1988) [exchange energy]; J.P. Perdew: Phys. Rev. B 33, 8822 (1986) [correlation energy]
    • (1988) Phys. Rev. A , vol.38 , pp. 3098
    • Becke, A.D.1
  • 14
    • 5944261746 scopus 로고
    • correlation energy
    • A.D. Becke: Phys. Rev. A 38, 3098 (1988) [exchange energy]; J.P. Perdew: Phys. Rev. B 33, 8822 (1986) [correlation energy]
    • (1986) Phys. Rev. B , vol.33 , pp. 8822
    • Perdew, J.P.1
  • 15
    • 0010011518 scopus 로고
    • LSD approximation
    • DGauss program, UniChem package of Oxford Molecular Group (triple zeta basis with polarization functions TZVP, auxiliary basis A2)
    • DGauss program, UniChem package of Oxford Molecular Group (triple zeta basis with polarization functions TZVP, auxiliary basis A2). LSD approximation: S.H. Vosko, L. Wilk, M. Nusair: Can. J. Phys. 53, 1385 (1980)
    • (1980) Can. J. Phys. , vol.53 , pp. 1385
    • Vosko, S.H.1    Wilk, L.2    Nusair, M.3
  • 20
    • 0000037175 scopus 로고
    • See, for example, K.S. Pitzer, E. Clementi: J. Am. Chem. Soc. 81, 4477 (1959); R. Hoffmann, Tetrahedron 22, 521 (1966)
    • (1966) Tetrahedron , vol.22 , pp. 521
    • Hoffmann, R.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.