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

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Thiel, W., & Voityuk, A. A. (1992). Extension of the MNDO formalism to d orbitals: Integral approximations and preliminary numerical results. Theoretica Chimica Acta, 81(6), 391-404. doi:10.1007/BF01134863.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0028-DB31-E
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.