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Molecular Hartree-Fock equations for iteration-variation calculations in momentum space

Fischer, Patrick; Defranceschi, Mireille; Delhalle, Joseph (1992), Molecular Hartree-Fock equations for iteration-variation calculations in momentum space, Numerische Mathematik, 63, 1, p. 67-82. http://dx.doi.org/10.1007/BF01385848

Type
Article accepté pour publication ou publié
Date
1992
Nom de la revue
Numerische Mathematik
Volume
63
Numéro
1
Éditeur
Springer
Pages
67-82
Identifiant publication
Métadonnées
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Auteur(s)
Fischer, Patrick
Defranceschi, Mireille
Delhalle, Joseph
Résumé (EN)
Molecular Hartree-Fock equations for iteration-variation calculations in momentum space based on trial functions expressed as linear combinations of spherical Gaussian functions are obtained. They are applied to the hydrogen molecule to test their validity. The significant improvements brought by a first iteration are accessed through an asymptotic analysis.
Mots-clés
Molecular Hartree-Fock equations