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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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.