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  • Atomic, Molecular and Optical Physics  (2)
  • 1
    Electronic Resource
    Electronic Resource
    Multireference many-body perturbation theory (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 34 (1988), S. 383-405 
    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: The multireference many-body perturbation theory (MBPT) method is presented pedagogically. The distinctions between complete and incomplete model spaces are discussed. All second- and third-order diagrams for the diagonal and off-diagonal elements of the effective Hamiltonian matrix are presented in a compact form for complete and incomplete model spaces, including a new treatment of the renormalization diagrams. Illustrative numerical results are presented for the excitation energies of C2H4 using an incomplete single excitation model space, and for a study of FH potential energy surfaces with several different sizes of reference space.
    Additional Material: 11 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560340843
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Coupled-cluster method for an incomplete model space (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 107-115 
    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: The coupled-cluster method with multidimensional reference space is studied in the case of the incomplete active space (IAS ). The latter was chosen as a subspace of the Hilbert space corresponding to a fixed number of valence particles. Two different approaches for the normalization condition are analyzed. When not imposing intermediate normalization, the cancellation of disconnected terms is proven, ensuring that extensive energies are obtained. © 1992 John Wiley & Sons, Inc.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440810
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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