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.
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Thiel, W., Voityuk, A.A. Extension of the MNDO formalism tod orbitals: Integral approximations and preliminary numerical results. Theoret. Chim. Acta 81, 391–404 (1992). https://doi.org/10.1007/BF01134863
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DOI: https://doi.org/10.1007/BF01134863