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  • 1
    Electronic Resource
    Electronic Resource
    Ab initio SCF calculations on [V10O28]6-: A benchmark for the classical calculation and processing of molecular integrals on large Gaussian basis sets (1991)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 40 (1991), S. 723-743 
    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 vector efficient implementation of the McMurchie and Davidson algorithm for the calculation of one- and two-electron molecular integrals is presented, as available in the Cray version of the ASTERIX program system. The implementation and performance of a vector-oriented strategy for the generation and processing of the P supermatrix is also discussed. This program system has been applied to the ab initio SCF computation of the ground-state wave function for the [V10O28]6- ion, with a basis set of triple-zeta quality for the valence shell of oxygen generating 1404 GTOS and 574 CGTOS for the complete system. The performance and the bottlenecks of the integral calculation are discussed as a function of the integral classes. Two-dimensional maps of the electrostatic potential are presented for this molecule and compared to experimental information about proton fixation.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560400603
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  • 2
    Electronic Resource
    Electronic Resource
    Standard and direct methods in ab initio Hartree-Fock calculations: Application to polyoxometallates, organometallic clusters, and polypeptides (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 58 (1996), S. 267-281 
    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: This article describes the present status of the program system ASTERIX and its move toward an efficient implementation on distributed memory computers with 128 processors or more. The ASTERIX program is currently used for scf and ci calculations on what we consider to be truly large systems; polyoxometallates, metallocarbohedrenes, organometallic clusters, and polypeptides. A brief review of our projects in those fields, either recently achieved or in progress, is provided. © 1996 John Wiley & Sons, Inc.
    Additional Material: 9 Ill.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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