Charge distribution from a simple molecular orbital type calculation and non-bonding interaction terms in the force field MAB
- 1 January 1998
- journal article
- Published by Springer Nature in Journal of Computer-Aided Molecular Design
- Vol. 12 (1) , 37-51
- https://doi.org/10.1023/a:1007902804814
Abstract
A simple and fast method to calculate charge distributions in organic molecules is presented. The method is based on charge shifts within the saturated σ-system, driven by orbital...Keywords
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