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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.

Link to Published Version: http://dx.doi.org/10.1016/0166-1280(85)80172-X
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Abstract

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.

Publication Type: Journal Article
Publisher: Elsevier
URI: http://researchrepository.murdoch.edu.au/id/eprint/12277
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