This lecture presents a new model, called Charge Model 5 (CM5), for calculating class IV atomic charges for modeling electrostatic effects in molecules. It is based on a mapping from Hirshfeld analysis of wave functions or density functional calculations, in the gas phase or in solution. The model predicts dipole moments whose average error for over 600 tested molecules is smaller than those for the original Hirshfeld method or those from Mulliken, L�wdin, or natural population analyses or atomic polar tensors. CM5 charges are stable with respect to increasing the basis set, are not prone to ill conditioning for buried atoms, do not have spuriously large dependence on conformation, and are defined for all levels of theory and all basis sets and for the entire periodic table. This work is supported in part by the National Science Foundation and the U.S. Army.

Charge Model 5 for the accurate description of molecular interactions   in the gas phase and solution

243rd National Meeting (2012)

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