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Multipole Analysis of MNDO Results

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Citation

Thiel, W. (1980). Multipole Analysis of MNDO Results. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 76, 302-308. doi:10.1039/F29807600302.


Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-03A7-B
Abstract
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.