Theoretica chimica acta

, Volume 81, Issue 6, pp 391–404 | Cite as

Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results

  • Walter Thiel
  • Alexander A. Voityuk
Article

Summary

The point charge model for calculating the two-center two-electron integrals in MNDO and related methods is extended tod orbitals. It is suggested to expand these integrals in terms of semiempirical multipole-multipole interactions where all monopoles, dipoles and quadrupoles are included, and all higher multipoles are neglected. The proposed scheme has been implemented, and numerical results for the integrals are reported. A preliminary MNDO parametrization for chlorine indicates that the inclusion ofd orbitals improves the results significantly, compared with the original MNDO and related methods.

Key words

MNDO d orbitals 

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Copyright information

© Springer-Verlag 1992

Authors and Affiliations

  • Walter Thiel
    • 1
  • Alexander A. Voityuk
    • 1
  1. 1.Theoretische ChemieUniversität WuppertalWuppertal 1FRG

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