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Volumn 109, Issue 5, 1998, Pages 1772-1780

Is F3+ viable? A high-level ab initio comparison of F3+ and Cl3+

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Indexed keywords


EID: 0004858636     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.476752     Document Type: Article
Times cited : (7)

References (61)
  • 21
    • 22244463970 scopus 로고    scopus 로고
    • note
    • + can be appropriately represented with a single reference determinant.
  • 24
    • 0001869942 scopus 로고
    • in Methods of Electronic Structure Theory of edited by H. F. Schaefer Plenum, New York
    • T. H. Dunning and P. J. Hay, in Methods of Electronic Structure Theory, Vol. 3 of Modern Theoretical Chemistry, edited by H. F. Schaefer (Plenum, New York, 1977), pp. 1-27.
    • (1977) Modern Theoretical Chemistry , vol.3 , pp. 1-27
    • Dunning, T.H.1    Hay, P.J.2
  • 45
    • 22244447167 scopus 로고    scopus 로고
    • J. F. Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett, ACES II, The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor
    • J. F. Stanton, J. Gauss, W. J. Lauderdale, J. D. Watts, and R. J. Bartlett, ACES II, The package also contains modified versions of the MOLECULE Gaussian integral program of J. Almlöf and P. R. Taylor, the ABACUS integral derivative program written by T. U. Helgaker, H. J. Aa. Jensen, P. Jørgensen and P. R. Taylor, and the PROPS property evaluation integral code of P. R. Taylor.
  • 57
    • 22244451414 scopus 로고    scopus 로고
    • note
    • Hence, as long as a given Brueckner-reference coupled-cluster method does not couple triple and higher excitations with single excitations [e.g., the B-CCD(T) method, which takes triple excitations into account in a noniterative manner], the position where the onset of the instability occurs will be identical to its position in case of the B-CCD wave function. An iterative treatment of triple and higher excitations (e.g., the B-CCDT method) will produce a Brueckner determinant with the instability point shifed from its B-CCD position.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.