Résumé
It is shown that most of the LCAO calculations on polymers are not numerically stabilized. This is due to the slow cancellation between nuclear attraction and electron repulsion contributions in matrix elements. An efficient procedure is described for correctly evaluating those terms by a Fourier transformation technique.
langue originale | Anglais |
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Pages (de - à) | 233-247 |
Nombre de pages | 15 |
journal | International Journal of Quantum Chemistry |
Volume | 14 |
Numéro de publication | S12 |
Les DOIs | |
Etat de la publication | Publié - 1978 |