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  • Computational Chemistry and Molecular Modeling  (2)
  • Wiley-Blackwell  (2)
  • Oxford University Press
  • 1
    Electronic Resource
    Electronic Resource
    Off-Diagonal hypervirial relations (1969)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 3 (1969), S. 699-710 
    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 generalization of a theorem on off-diagonal hypervirial relations is obtained and is used to demonstrate when to expect exact solutions of eigenvalue problems using the hypervirial method. Links are established between the hypervirial method and other approximation methods. The harmonic oscillator and hydrogen atom problems are given as examples.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560030514
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  • 2
    Electronic Resource
    Electronic Resource
    The coupled-cluster method in high sectors of the Fock space (1995)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 55 (1995), S. 127-132 
    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 coupled-cluster method is applied to high sectors of the Fock space (up to five electrons outside a closed shell). Ionization potentials and excitation energies are calculated for atomic N, O, F, P, and S and their ions. The effect of virtual triple excitations is included, exactly or at several levels of appoximation. These terms are important for accurate results in the high sectors. © 1995 John Wiley & Sons, Inc.
    Additional Material: 6 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560550207
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