CNDO: problems in electron population analysis
- 1 January 1973
- 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. 69, 962-967
- https://doi.org/10.1039/f29736900962
Abstract
The orbital populations within the CNDO theory are shown to be those of the valence-shell Slater basis set. There is no absolute way of choosing between different definitions of orbital populations. Population analysis is unreliable for interpreting dipole and electrostatic phenomena, and inclusion of the atomic dipole term does not improve the interpretation.Keywords
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