NEW – Atomic Charges Calculations

Knowing the partial atomic charge distribution can be extremely useful in quantum chemistry.

There are different charge models, including Mulliken, Hirshfeld, Natural Population Analysis, and CM5. Several quantum modelling software such as Gaussian09 program suite allow the calculations of the Mulliken, Hirshfeld, and the NPA charges.The CM5 charges can be computed using the CM5PAC code. However it requires previously computed Hirshfeld charges.

To Download CM5PAC Click Here!

For more information about the classification of the partial atomic charges:
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases.

Modeling the partial atomic charges in inorganometallic molecules and solids and charge redistribution in lithium-ion cathodes