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  • 1
    Electronic Resource
    Electronic Resource
    Perturbation and SCF calculations for excited states (1980)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 18 (1980), S. 43-48 
    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: One can treat the linear variation calculation by the perturbation expansion; on the other hand, one can also relate the perturbed wave function for the mth state to the mth eigenvector and justify the upper bound nature of the perturbation calculations for excited states. One can also associate a special type linear variation wave function to the SCF calculation. The upper bound nature of the excited-state SCF calculation can then be accessed by the help of this special wave function.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560180109
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  • 2
    Electronic Resource
    Electronic Resource
    Electric-field gradient calculations for atoms with axial symmetry (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 229-233 
    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: Restricted open-shell Hartree-Fock and unrestricted Hartree-Fock calculations of the electric-field gradient in atoms B, N, O, Al, S, and Cl were performed by relieving the spherical symmetric constraint. The Sternheimer's core polarization effect is then automatically taken into account. The orbitals produced by the axial symmetric self-consistent field are found to have axial symmetry of s-d and p-f mixing types. However, the nonequivalence of the three p orbitals also gives rise to ambiguity. © 1996 John Wiley & Sons, Inc.
    Additional Material: 1 Tab.
    Type of Medium: Electronic Resource
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