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  • 1
    Electronic Resource
    Electronic Resource
    Calculation of two-center exchange integrals with STOs using Möubius transformations (1994)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 49 (1994), S. 11-19 
    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 Möbius transformations recently proposed for integrating functions with a sharp peak close to a single boundary of integration (H.H.H. Homeier and E.O. Steinborn, J. Comput. Phys. 87, 61, 1990) are used to extend Ruedenberg's algorithm for two-center exchange integrals to cases with very diffuse STOs. © 1994 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560490103
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Calculation of integrals with slater basis from the one-range expansion of the 0s function (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 37 (1990), S. 69-83 
    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 one-range expansion of the 0s-STO - previously reported by us - is employed to derive explicit expressions for the elements of auxiliary matrices - appearing in the calculation of one- and two-electron multicenter integrals with STOS - in the form of infinite series. Then, we are able to perform the formal summation of the series giving both closed expressions for these elements and several relations between them. A computational algorithm based on these formal developments is proposed and its numerical behavior is analyzed.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560370106
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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