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  • 1
    Electronic Resource
    Electronic Resource
    Optimization of molecular orbitals: Easy parametrizations of little rotations suitable for functional iteration (1973)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 7 (1973), S. 869-876 
    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 method of functional iteration applied to orbital optimization is proposed. The main problem, i.e., the most economical parametrization of the rotations of the molecular orbitals, is resolved. First and second derivatives of rotations with respect to the parameters are given. The fact that the orbital space can be decomposed in subspaces such that energy is invariant against transformations of these subspaces into themselves is explicitly taken into consideration.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560070504
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    An optimized orbital transformation able to reproduce partially prefixed overlaps (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 41 (1992), S. 437-442 
    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: Given a function space spanned by a basis {ƒi}, we are interested in finding another basis {gi} for which the overlaps (gi | gi) assume arbitrarily prefixed values in a subset B of the full set of the pairs of indices (i, j). The other overlaps are let free. We show how it is possible to perform this linear transformation ƒi → gi minimizing the “distortion” J = Σi(gi - ƒi | gi - ƒi).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560410306
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    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Optimization of a spin-coupled wave function built with partially orthogonalized orbitals (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 369-375 
    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 sketch the procedure that we are using to optimize a spin-coupled wave function built with partially orthogonalized orbitals. It is shown how it is possible to parametrize the orbitals in order to deal with independent variables while maintaining the partial orthogonalization and how to calculate first- and second-order derivatives with respect to these variables. A test calculation on CH4 molecule is shown. © 1996 John Wiley & Sons, Inc.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
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    Paper (German National Licenses)
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