par Liévin, Jacques 
;Metz, Jean-Yves
Référence Journal of molecular structure. Theochem, 107, C, page (23-38)
Publication Publié, 1984-02
;Metz, Jean-Yves Référence Journal of molecular structure. Theochem, 107, C, page (23-38)
Publication Publié, 1984-02
Article révisé par les pairs
| Résumé : | A simplified method for molecular correlation energy calculations has been recently proposed (ref. 1-2) on the basis of a partition into internal and non-internal contributions. The field of application of the method is discussed, some typical results are commented and recent developments are presented. The formalism of the "atoms-in-molecule" approach adopted for the non-internal correlation energy calculations is analyzed in order to optimize its programming. The extension of the method to molecules containing atoms of the third row is considered and particular emphasis is layed on the choice of semi-empirical atomic data. Finally, preliminar results obtained for the Chlorine atom are presented. © 1984. |
