Numerical atomic basis sets population analysis

The numerical values of the indices dependence on the basis-set choice requires additional investigation. It is evident that use of Lowdin atomic populations instead of Mulliken ones can change the localization of WFs, especially in the case when diffuse AOs are included in the basis set. From this point of view the WTAOs use is preferable. As was demonstrated above, the numerical values of local properties are close in Mulliken and Lowdin population analysis made with WTAOs. 

---