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Volumn 388, Issue 1-3, 1996, Pages 299-304

How well does coupled-cluster theory predict equilibrium geometries of transition metal compounds? A study on some classical mononuclear closed shell sandwich and carbonyl complexes

Author keywords

Coupled cluster theory; Ferrocene equilibrium geometry; Metal ligand bonding; Transition metal complex

Indexed keywords


EID: 0041875604     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/s0166-1280(96)04714-8     Document Type: Article
Times cited : (24)

References (35)
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    • 24544465055 scopus 로고    scopus 로고
    • DISCO, a direct SCF program written by J. Almlöf, K. Faegri, and K. Korsell. In the very early days the name of the program was Supermolecule. This name was used again later by Almlöf and Feyereisen for their direct SCF, CIS, and MP2 package.
    • DISCO, a Direct SCF Program
    • Almlöf, J.1    Faegri, K.2    Korsell, K.3
  • 11
    • 85088545013 scopus 로고    scopus 로고
    • note
    • ig pair of orbitals which are of (almost pure) ligand π character.
  • 12
    • 4243824257 scopus 로고
    • Bad-Herrenalb (Karlsruhe)
    • H.P. Lüthi, M.W. Feyereisen, and J. Almlöf, results presented at the "Symposium für Theoretische Chemie" in Bad-Herrenalb (Karlsruhe), 1989. In a more recent study by W. Klopper and H.P. Lüthi the basis set limit value for the MP2 metalligand distance in ferrocene was determined to be 1.468 A. W. Klopper and H.P. Lüthi, Chem. Phys. Lett., in press.
    • (1989) Symposium für Theoretische Chemie
    • Lüthi, H.P.1    Feyereisen, M.W.2    Almlöf, J.3
  • 13
    • 4243916374 scopus 로고    scopus 로고
    • in press
    • H.P. Lüthi, M.W. Feyereisen, and J. Almlöf, results presented at the "Symposium für Theoretische Chemie" in Bad-Herrenalb (Karlsruhe), 1989. In a more recent study by W. Klopper and H.P. Lüthi the basis set limit value for the MP2 metalligand distance in ferrocene was determined to be 1.468 A. W. Klopper and H.P. Lüthi, Chem. Phys. Lett., in press.
    • Chem. Phys. Lett.
    • Klopper, A.W.1    Lüthi, H.P.2
  • 23
    • 84990713479 scopus 로고
    • 1 diagnosis measures the contribution of the singly excited configurations to the wavefunction and also serves as an indicator for possible near-degeneracy effects.
    • (1989) Int. J. Quantum Chem. Symp. , vol.23 , pp. 199
    • Lee, T.J.1    Taylor, P.R.2
  • 29
    • 0042404765 scopus 로고
    • D.L. Hughes, M. Jimenez-Tenorio and G.J. Leigh, Polyhedron, 8 (1989) 1780, A. Haaland, Accounts Chem. Res., 11 (1979) 415, P.N. Jagg, P.F. Kelly, H.S. Rzepa, D.J. Williams, J.D. Woolins and W. Wylie, J. Chem. Soc., Chem. Commun., (1991) 942.
    • (1989) Polyhedron , vol.8 , pp. 1780
    • Hughes, D.L.1    Jimenez-Tenorio, M.2    Leigh, G.J.3
  • 30
    • 33845561125 scopus 로고
    • D.L. Hughes, M. Jimenez-Tenorio and G.J. Leigh, Polyhedron, 8 (1989) 1780, A. Haaland, Accounts Chem. Res., 11 (1979) 415, P.N. Jagg, P.F. Kelly, H.S. Rzepa, D.J. Williams, J.D. Woolins and W. Wylie, J. Chem. Soc., Chem. Commun., (1991) 942.
    • (1979) Accounts Chem. Res. , vol.11 , pp. 415
    • Haaland, A.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.