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  • 1
    Electronic Resource
    Electronic Resource
    Cumulative BK approximation as a method to select configurations for CI calculations of transition energies (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1011-1016 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: A cumulative Bk approximation is examined as a method to select configurations for CI calculations of transition energies where all the matrix elements are computed (full CI). The results obtained by this approach indicate that the transition energies are comparable to the ones obtained at the full CI level. Even for truncation errors of 1 mhartree, the transition energies differ from the full CI ones by less than 0.1 eV.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230324
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