Résumé
Based on previous analyses of slowly convergent exchange lattice sums entering the configuration space restricted Hartree–Fock–Roothaan scheme for chain systems, an alternative computational strategy is developed. Within the present formalism, the traditionally used finite Fourier transform of k-dependent LCAO density matrices are by-passed and an advantageous computational organization is obtained.
langue originale | Anglais |
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Pages (de - à) | 219-229 |
Nombre de pages | 11 |
journal | International Journal of Quantum Chemistry |
Volume | 27 |
Numéro de publication | 2 |
Les DOIs | |
Etat de la publication | Publié - 1985 |