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  • 1
    Electronic Resource
    Electronic Resource
    Springer
    Theoretical chemistry accounts 44 (1977), S. 45-59 
    ISSN: 1432-2234
    Keywords: MC method ; Excited states ; core hole states ; Carbon ; Lithium ; Water ; Formaldehyde
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The Generalized Brillouin Theorem Multiconfiguration Method (GBT-MC) of Grein and Chang is extended and applied to the calculation of excited states. Orthogonality constraints to lower states as well as second-order interaction effects of states lying close together have been taken into account. In this way quadratic convergence can be guaranteed. Difficulties with coupling coefficients and Lagrangian multipliers of SCF methods can be circumvented. Test calculations have been performed on valence electron excited states of C, H2O, and CH2O, and on core excited states of Li.
    Type of Medium: Electronic Resource
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