Chemical Analysis

This section enables various methods for analyzing the charge distribution in the system, providing chemical insights into bonding and oxidation states.

• Mulliken: A simple method based on partitioning the basis functions. It's computationally cheap but can be highly dependent on the choice of basis set.
• Hirshfeld: A method that partitions the charge density based on the pro-atomic densities of the isolated atoms. It is generally considered more robust than Mulliken.
• Voronoi: A method that partitions the real space into cells around each atom and integrates the charge density within each cell.