Pair population analysis within AIM theory

The pair population analysis developed some time ago as a straightforward l ink between quantum chemical and classical picture of bonding was generaliz ed by incorporating its formalism into the framework of AIM theory. A detai led numerical comparison between the results derived from the original pair population analysis and those from AIM generalization is reported. On the basis of this comparison, the reliability of both approaches is evaluated. In addition to this a numerical test of the accuracy of the Lewis electron pair model is also reported.