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  • 1
    Electronic Resource
    Electronic Resource
    Metric-constrained variation method for atoms and molecules (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 313-318 
    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 new method is presented for the variational calculation of a set of vectors under the condition that the metric of the vectors remains unchanged through the process of variation. Application of this method to typical measures (energy, overlap, distance, etc.) in quantum chemistry gives rise to new variational equations, for which the solution yields the Löwdin symmetric orthonormalization, the Kashiwagi-Sasaki generalization, the symmetric deorthogonalization, and the Adams localization, etc.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560140309
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  • 2
    Electronic Resource
    Electronic Resource
    Maximum and minimum overlap, localized, and hybrid orbitals for atoms and molecules by means of orthonormality-constrained variation (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 13 (1978), S. 199-206 
    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 is shown that application of the orthonormality-constrained variation method to the absolute squares of three kinds of overlap integrals leads to eigenvalue equations and of which the eigenvectors belonging to maximum (minimum) eigenvalues are the maximum (minimum) overlap, localized, and hybrid orbitals. In the eigenvalue equations, coupling operators similar to those used in SCF theory are found to occur. Connection of the maximum orbitals to a many-shell model, a simple MO theory, and Löwdin's orthonormalization is also discussed.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560130205
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  • 3
    Electronic Resource
    Electronic Resource
    Operator formalism for forming ket vectors under some constraints (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 969-973 
    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: Reformulation, generalization, and application of Löwdin's symmetric orthonormalization, of orthogonalization of two sets of vectors, and of McWeeny's variational method of a density matrix, etc., by means of an operator for forming ket vectors on which are imposed some conditions, are presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090604
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    Paper (German National Licenses)
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