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  • 1975-1979  (5)
  • Computational Chemistry and Molecular Modeling  (5)
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Material
Years
Year
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  • 1
    Electronic Resource
    Electronic Resource
    A comparison of different DODS methods when the number of electrons increases (1976)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 10 (1976), S. 961-966 
    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 have performed RHF, UHF, UHF with subsequent spin projection, and EHF calculations for the π-electrons of some polyene chains of different lengths in order to investigate the relations among these methods when the number of electrons increases. Special attention is paid to the importance of spin projection for different energetic quantities.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560100606
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    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Spin-projected EHF method. III. Applications to π-electron systems (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 527-536 
    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 surely convergent procedure to obtain extended Hartree-Fock (EHF) solutions of the spin-projected scheme, for which the equations are given in Part II, is applied to eleven π-electronic systems with 2-10 electrons at the PPP level of integral approximations. The method takes into account a considerable part of the correlation energy. The symmetry properties of the EHF wave functions obtained are discussed together with some computational details. A simplified algorithm is also described.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090315
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    Paper (German National Licenses)
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  • 3
    Electronic Resource
    Electronic Resource
    Erratum (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 555-555 
    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
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090318
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    Paper (German National Licenses)
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  • 4
    Electronic Resource
    Electronic Resource
    Spin-projected EHF method. II. The equations for successive optimization of the orbitals in the many-electron case (1975)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 9 (1975), S. 517-526 
    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 extended Hartree-Fock equations of the spin-projected scheme are derived in a form suitable for the construction of a surely convergent method of solution using successive optimization of the individual orbitals. The derivation is based on a specific form of the generalized Brillouin theorem.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560090314
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    Paper (German National Licenses)
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  • 5
    Electronic Resource
    Electronic Resource
    Spin-projected EHF method. IV. Comparison of potential curves given by different one-electron methods (1978)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 14 (1978), S. 29-38 
    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 aspects of the computer realization of the spin-projected extended Hartree-Fock (EHF) method at the ab initio level are briefly discussed for the algorithm of solution developed in the previous papers of this series. Calculations have been performed for the BH molecule by using a small basis of contracted Gaussian lobes with the purpose of comparing the potential curves given by the different one-electron methods RHF, UHF, UHF with subsequent spin projection, and EHF. It is concluded that the UHF and, in particular, the EHF methods give a qualitatively correct shape of the potential curve; the RHF method shows the known incorrect dissociation behavior while the potential curve obtained by subsequent spin projection of the UHF wave function exhibits spurious extrema at intermediate internuclear separations.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560140104
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    Paper (German National Licenses)
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