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  • 1975-1979  (1)
  • 1
    Digitale Medien
    Digitale Medien
    A study of the convergence in iterative natural orbital procedures (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 743-752 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: A series of five different Iterative Natural Orbital (INO) procedures are tested for the ground state of water and are compared on the basis of their respective convergence properties. The choice of configuration space employed in these methods is shown to be a key factor in determining the results of such calculations. If the CI space is generated by taking all single excitations with respect to a series of dominant or reference configurations, it is concluded that the practice of varying such generating species at each iteration is highly desirable. In general the choice of the configuration space is found to be much more important than the attainment of strict NO convergence, whereby experience indicates that inclusion of all singly and doubly excited configurations (or at least a select subset thereof) relative to a series of dominant configurations provides the most efficient means of approximating the true NOS of a given system within the general INO framework.
    Zusätzliches Material: 5 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560110506
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