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Theoretica Chimica Acta, 5(93), p. 315-315

DOI: 10.1007/bf01127509

Theoretica Chimica Acta, 6(81), p. 391-404

DOI: 10.1007/bf01134863

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

Journal article published in 1992 by Walter Thiel ORCID, Alexander A. Voityuk ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

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.