Iterative variation of charge dependent atomic orbital exponents in approximate molecular all-valence electron linear combination of atomic orbitals (L.C.A.O.) methods

Figeys, Hubert; Geerlings, Pau̧l; Van Alsenoy, Christian

doi:doi/10.1039/F29767200715

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Iterative variation of charge dependent atomic orbital exponents in approximate molecular all-valence electron linear combination of atomic orbitals (L.C.A.O.) methods

par Figeys, Hubert

;Geerlings, Pau̧l ;Van Alsenoy, Christian
Référence Journal of the Chemical Society. Faraday transactions II, 72, page (715-720)
Publication Publié, 1976

Article révisé par les pairs

Résumé :

A new method for optimizing atomic orbital (a.o.) exponents in approximate all valence methods is proposed. The exponents are varied charge dependently in an iterative manner until self-consistency is reached. A new set of rules is set up to calculate screening constants depending on the electronic densities in the different a.o.s. As a consequence of the iteration procedure, net atomic charges are smoothed out and the calculated molecular dipole moments are in fair agreement with experimental data.

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