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Volumn 54, Issue 19, 1996, Pages 13529-13535

Correlation effects in MgO and CaO: Cohesive energies and lattice constants

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EID: 0000543133     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.54.13529     Document Type: Article
Times cited : (66)

References (45)
  • 30
    • 0011006010 scopus 로고
    • It was pointed out by H.-J. Werner that CCSD(T) as implemented in Ref. 23 cannot be applied to localized orbitals but only to canonical ones [see M. J. O. Deegan and P. J. Knowles, Chem. Phys. Lett. 227, 321 (1994)]. In our scheme localization is necessary, but we can estimate the magnitude of the concomitant errors by calculating two-body increments using different clusters, which makes localization unnecessary: a cluster with two oxygen atoms, e.g., in order to get ε(AB) and a cluster with one oxygen atom to get ε(A). We compared the increments Δε(AB) calculated by using localized and canonical orbitals and found that the error for the most important increment is less than 0.01 eV including the weight factor. The ACPF and CCSD results are not affected by this problem.
    • (1994) Chem. Phys. Lett. , vol.227 , pp. 321
    • Deegan, M.1    Knowles, P.2
  • 33


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.