Implementation of the table CI method: Matrix elements between configurations with the same number of open-shells
Buenker, R.J. and Phillips, R. (1985) Implementation of the table CI method: Matrix elements between configurations with the same number of open-shells. Journal of Molecular Structure: THEOCHEM, 123 (3-4). pp. 291-300.
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Organizational details for the Table Cl method for electronic structure calculations are presented, with emphasis on the computation of matrix elements between configurations possessing equal numbers of open shells (ΔK = 0). The calculations are divided into five distinct cases based on the type of electron-repulsion integrals required to evaluate the various types of matrix elements. A moderately-sized table of small integers is constructed which allows the avoidance of all comparison of determinantal basis functions, without sacrificing the utility of a configuration-driven approach in configuration-selection methods, which have demonstrated a high degree of applicability in the calculation of ground and excited electronic states of atoms and molecules.
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