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Contribution to the semi-empirical calculation of electronic correlation hypersurfaces

par Moreau, B.;Sana, Michel;Leroy, G.;Liévin, Jacques
Référence Journal of molecular structure. Theochem, 107, C, page (111-115)
Publication Publié, 1984-02

Article révisé par les pairs

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Résumé :

A semi-empirical method for electronic correlation energy calculations, recently proposed by Liévin and al. (refs.1,3), is discussed in regard to its domain of applicability. Although the economical version of this method was primarily limited to the calculation of reaction energies, it is proposed here to extend the use of this version to the study of potential surfaces associated with the fundamental state of a supermolecule. A few points of the potential surface of 2 CN are examined as an example. © 1984.