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  • 1
    Electronic Resource
    Electronic Resource
    On the resolution of a double determinant (1988)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 33 (1988), S. 483-489 
    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: The resolution of a double determinant into a sum of spin-free orthogonal spin eigenfunctions is presented; its equivalent resolution of a spin function product θM0 is also given. Furthermore, a more general resolution of a Slater determinant into all spin eigenfunctions with S ≥ M is also obtained. Present work has also provided a method to calculate the linear coefficients in the expression of the primitive θMi in terms of the linear combination of spin eigenfunctions X̃NK (S, M).
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560330602
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Orthogonal Waller-Hartree spin eigenfunctions (1987)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 31 (1987), S. 187-194 
    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: It was shown recently by the present author that the double symmetrization and the double antisymmetrization are essential in the spin-dependent and the spin-free formalisms, respectively, to perform the exclusion of all the unnecessary spin eigenfunctions and the selection of a unique set of linearly independent spin eigenfunctions. The double antisymmetrized Wigner matric basis and the Wigner double symmetrized matric basis are presented in this article for N up to 6. The double symmetrization or the double antisymmetrization also results in a direct expansion method for the calculation of the orthogonal spin coefficients; this direct method does not require the knowledge of the wave functions of the N - 1 electron system. The modified method of Graebenstetter can also be used to calculate these orthogonal spin coefficients.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560310202
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Explicit formulas for the Hamiltonian matrix elements (1989)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 35 (1989), S. 551-566 
    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: The explicit formulas for the evaluation of the Hamiltonian matrix elements are presented. The calculation of the integral coefficients is independent of both the nature of the orbitals and th spin coupling schemes. It is fully automatic and only dependent on the number of doubly and singly occupied orbitals. Further-more, the symmetric group representation matrices are not needed, and the N! problem can be avoided.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560350408
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    Paper (German National Licenses)
    Fulltext
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