Implementation of the table CI method: Matrix elements between configurations with the same number of open-shells

R.J. Buenker; R. Phillips

doi:10.1016/0166-1280(85)80172-X

Back

Implementation of the table CI method: Matrix elements between configurations with the same number of open-shells

Journal article

Peer reviewed

Implementation of the table CI method: Matrix elements between configurations with the same number of open-shells

R.J. Buenker and R. Phillips

Journal of Molecular Structure: THEOCHEM, Vol.123(3-4), pp.291-300

1985

DOI: https://doi.org/10.1016/0166-1280(85)80172-X

Files and links (1)

url

Link to Published Version *Subscription may be requiredView

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.

Details

Title: Implementation of the table CI method: Matrix elements between configurations with the same number of open-shells
Authors/Creators: R.J. Buenker (Author/Creator) - University of Wuppertal
R. Phillips (Author/Creator) - University of Wuppertal
Publication Details: Journal of Molecular Structure: THEOCHEM, Vol.123(3-4), pp.291-300
Publisher: Elsevier
Identifiers: 991005544510107891
Murdoch Affiliation: Murdoch University
Language: English
Resource Type: Journal article

Metrics

45 Record Views