Multipole analysis of MNDO results
- 1 January 1980
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics
- Vol. 76, 302-308
- https://doi.org/10.1039/f29807600302
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.Keywords
This publication has 0 references indexed in Scilit: