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  • 1985-1989  (1)
  • 1980-1984  (2)
  • 1870-1879
  • Computational Chemistry and Molecular Modeling  (3)
  • 1
    Electronic Resource
    Electronic Resource
    Evaluation of GTO molecular integrals (1983)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 23 (1983), S. 1469-1478 
    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: Methods for evaluating the function Fm(t) occurring in molecular integrals over Gaussian-type orbitals are reviewed and extended. Formulas based on Bessel function and continued-fraction expansions are analyzed. The recommended evaluation procedures, embodied in a portable computer program, involve Padé approximations for various argument intervals and use recursion in m. The program is economical in storage requirements and faster than those in current use.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560230429
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    An alternative computational strategy for direct space hartree-fock calculations on extended model chains (1985)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 27 (1985), S. 219-229 
    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: Based on previous analyses of slowly convergent exchange lattice sums entering the configuration space restricted Hartree-Fock-Roothaan scheme for chain systems, an alternative computational strategy is developed. Within the present formalism, the traditionally used finite Fourier transform of k-dependent LCAO density matrices are by-passed and an advantageous computational organization is obtained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560270212
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    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Evaluation of computational aspects of a modified CS-LCAO-SCF-CO strategy for electronic structure calculations of extended model chains (1984)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 26 (1984), S. 141-152 
    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: An analysis is made of the mathematical and computational implications of a recently proposed scheme to calculate the electronic structure of chainlike systems without explicit use of the LCAO density matrix elements. The infinite chain of hydrogen atoms is chosen as a simple test case illustrating the underlying difficulties associated with the scheme. It turns out that the positive features that have motivated the development of this approach do not balance the numerical difficulties. It seems unlikely that, in routine applications, the new strategy will become a real competitor to the existing programs.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560260817
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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