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Rotational invariance of INDO theories including d‐orbitals into the basis set

par Figeys, Hubert ;Geerlings, Pau̧l;Van Alsenoy, Christian
Référence International journal of quantum chemistry, 11, 5, page (705-713)
Publication Publié, 1977

Article révisé par les pairs

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Résumé :

It is proved that in general the INDO approximation to the full Roothaan theory does not lead to expressions which are invariant under a rotation of local atomic axes. However, when only s‐ and p‐functions are used in the atomic basis set, the equations obtained are invariant due to the special properties of the p‐functions. When d‐orbitals are included into the basis set, rotational invariance is lost but can be restored if a supplementary approximation is introduced. Copyright © 1977 John Wiley & Sons, Inc.