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  • 1
    Electronic Resource
    Electronic Resource
    The computation of the representation matrices of the generators of the unitary group (1977)
    Springer
    Theoretical chemistry accounts 46 (1977), S. 129-141 
    Details
    ISSN: 1432-2234
    Keywords: Representation matrices of the unitary group ; Configuration interaction ; symmetric group
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract A method is presented for the efficient computation of the representation matrices of the unitary group, U(n) in the Gelfand—Tsetlin basis (corresponding to the usual spin-symmetry adapted basis for an N electron CI). The present scheme is conceptually and computationally attractive in that it is formulated directly in terms of Weyl tableaux and also that it permits simultaneous basis vector generation and matrix element evaluation. In addition the basis vectors are ordered so that subsequent restriction to the three dimensional rotation group is facilitated. An illustrative example is also presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00548088
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    Paper (German National Licenses)
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  • 2
    Electronic Resource
    Electronic Resource
    Many body perturbation methods in a discrete orbital basis: Application to CH4 and Ne (1976)
    Springer
    Theoretical chemistry accounts 42 (1976), S. 181-192 
    Details
    ISSN: 1432-2234
    Keywords: Ne ; CH4 ; Many body perturbation theory
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract Discrete basis many body perturbation calculations have been performed on Ne and CH4 in a basis which mimics Boys' oscillator orbitals. The L-shell correlation energy obtained for Ne was −0.347 which is to be compared with the best numerical basis many body perturbation result of −0.336 ± 0.01 obtained by Lee, Dutta and Das and the best variational result of −0.322 obtained by Sasaki and Yoshimine. An analysis of 3- and 4-body corrections (pair-pair repulsions) and the effects of many body EPV renormalization for both localized and canonical SCF orbitals is presented.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF00547072
    Library Location Call Number Volume/Issue/Year Availability
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    Paper (German National Licenses)
    Fulltext
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