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  • 1985-1989  (2)
  • 1
    Electronic Resource
    Electronic Resource
    An Efficient Method for using Molecular Symmetry. In Advance Selection of Zero Integrals (1986)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 7 (1986), S. 494-499 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: The molecular symmetry has previously been used in an effective way for the reduction of the number of two-electron integrals to be calculated. Here the method is further developed in such a way that the zero integrals due to the molecular symmetry can be easily selected in advance. It is pointed out, that this method, without using indices for the integrals does not need extra computational effort. The gain in computer time has been shown in the case of normal saturated hydrocarbons.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540070412
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Ab initio program for treatment of related molecules. II. Integral transformation in extended systems (1987)
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 8 (1987), S. 1179-1190 
    Details
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: An integral transformation procedure is reported as a part of an ab initio program (named SYCETY) developed recently for spatially extended molecules. It is shown that all advantages of the program SYCETY can be kept. The procedure is especially suitable to transform the integrals to a localized basis set. By using the MBPT with localized basis the most important part of the correlation can be calculated even for large (spatially extended) systems.
    Additional Material: 9 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/jcc.540080815
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
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