SCHEDULED MAINTENANCE
Different approximations for the two-centre integrals in semi-empirical molecular orbital (m.o.) theory are investigated. The inclusion of higher multipole interactions is shown to produce specific effects in the calculation of molecular properties which account for most of the qualitative differences between MNDO and MINDO/3 results.
W. Thiel, J. Chem. Soc., Faraday Trans. 2, 1980, 76, 302 DOI: 10.1039/F29807600302
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