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  • 1
    Electronic Resource
    Electronic Resource
    Perturbation theory within the variation methodAspects of the variation method 2. (1977)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 11 (1977), S. 881-884 
    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: Some of Moccia's formulas (Int. J. Quant. Chem. 8, 293 (1974)) for corrections to “not completely optimized variational parameters” are compared with those resulting from a perturbation theory analysis. It is not possible to choose the zero-order Hamiltonian (at least not in any simple way) so as to get exact agreement, but one choice does come close.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560110514
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  • 2
    Electronic Resource
    Electronic Resource
    Variable basis sets in perturbation theory: Numerical finite perturbation versus analytic approach (1979)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 15 (1979), S. 147-167 
    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: We consider the problem of determining variational, external-field-dependent corrections to nonoptimal zero-field nonlinear parameters. Both a direct analytic perturbation analysis and finite perturbation methods are described in a general way and in detail for the SCF approximation. The abstract theory is illustrated by reference to the results of several explicit calculations. Also, the sensitivity of the results to the choice of zero-field values is discussed.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560150203
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