Abstract
A symmetric group approach is presented for performing large scale, direct configuration interaction (CI) studies of electronic correlation effects in molecules. A graphical method is described for representing very large sets of lexically ordered orbital configurations. The Hamiltonian matrix elements are constructed using a graphical approach for localizing the one- and two-electron contributions and for determining the “line-up” permutations. Compact algorithms are given for calculating the irreps of the permutation group, S(N), which represent the spin coupling coeficients in the matrix element formulas. Finally a direct method is presented for evaluation of first- and second-order molecular properties.
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Rettrup, S., Bendazzoli, G.L., Evangelisti, S., Palmieri, P. (1987). A Symmetric Group Approach to the Calculation of Electronic Correlation Effects in Molecules. In: Avery, J., Dahl, J.P., Hansen, A.E. (eds) Understanding Molecular Properties. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-3781-9_35
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DOI: https://doi.org/10.1007/978-94-009-3781-9_35
Publisher Name: Springer, Dordrecht
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