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  • 1
    Digitale Medien
    Digitale Medien
    More on basis set quality tests (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 32 (1987), S. 427-434 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: The quality measure δ of Sordo and Pueyo is computed for 94 orbital basis sets for the atomic helium Hartree-Fock problem and compared with various information theoretic quality measures reported previously by us for this data base. δ is in error often enough that it is unlikely to be a useful general purpose measure.
    Zusätzliches Material: 2 Ill.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560320403
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  • 2
    Digitale Medien
    Digitale Medien
    The quality of s-orbitals determined by least-squares fitting and constrained variational methods (1986)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 30 (1986), S. 717-735 
    Details
    ISSN: 0020-7608
    Schlagwort(e): Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Quelle: Wiley InterScience Backfile Collection 1832-2000
    Thema: Chemie und Pharmazie
    Notizen: Calculations of a wide range of position and momentum space properties of 23 orbital basis sets for atomic helium are performed to supplement our previous work. The combined results on 94 orbital basis sets are used to demonstrate that, as in the case of d-orbitals, the least squares error is not as discriminating as other information theoretic measures of overall quality for s-orbitals. Detailed comparisons suggest that constrained variation can improve the overall quality of the resulting orbital provided that the constraints are selected carefully to complement the bias inherent in the energy expectation value and the functional form of the basis functions.
    Zusätzliches Material: 12 Tab.
    Materialart: Digitale Medien
    URL: http://dx.doi.org/10.1002/qua.560300602
    Bibliothek Standort Signatur Band/Heft/Jahr Verfügbarkeit
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    Artikel (Nationallizenzen)
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