NASA technical memorandum contains tables of estimated Hartree-Fock wave functions for atoms lithium through neon and potassium through krypton. Sets contain optimized Gaussian-type orbital exponents and coefficients, and near Hartree-Fock quality. Orbital exponents optimized by minimizing restricted Hartree-Fock energy via scaled Newton-Raphson scheme in which Hessian evaluated numerically by use of analytically determined gradients.


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    Titel :

    Tables Of Gaussian-Type Orbital Basis Functions


    Beteiligte:

    Erschienen in:

    Erscheinungsdatum :

    01.10.1992



    Medientyp :

    Sonstige


    Format :

    Keine Angabe


    Sprache :

    Englisch


    Schlagwörter :


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