Nonlinear pair population Analysis: The study of basis-set dependence

The nonlinear pair population analysis recently introduced as a new means o f visualization of bonding in molecules with complex bonding patterns was t ested for the assumed sensitivity of calculated populations to the quality of the basis set. The testing was performed on a series of several simple m olecules ranging from systems well represented by the classical Lewis model of localized two-center two-electron (2c-2e) bonds to electron-deficient b oranes containing three-center bonding. It has been shown that even if this basis-set sensitivity is slightly greater than for the closely related Lin ear population analysis the dependence is not important enough to question the usefulness of this new approach for the analysis and visualization of b onding molecular systems. (C) 1999 John Wiley & Sons, Inc. Int J Quant Chem 72: 127-137, 1999.