The Population Panel


The Population Panel

The Population Panel allows you to specify parameters for the population analysis (corresponding to options to the Population keyword).

Level of Output: This controls the level of detail produced in the output. This option produces a dropdown menu with Default (Print just the total atomic charges and orbital energies), Full (Same as the Regular population analysis, except that all orbitals are printed), Regular (The five highest occupied and five lowest virtual orbitals are printed, along with the density matrices and a full (orbital by orbital and atom by atom) Mulliken population analysis), Minimal (Total atomic charges and orbital energies are printed), and None (No orbitals are printed, and no population analysis is done).

At every geometry: When checked, this option will do a population analysis at every step during a geometry optimization instead of the default of the first and last steps.

The Merz-Kollman (ESP) Charges, Hirshfeld (CM5) charges, and Natural Transition Orbitals (NTOs) checkboxes request these types of electrostatic potential-derived charges.

The Biorthogonalize orbitals button will specify that the orbitals be biothogonalized when the calculation is run.

Perform NBO calc

Save orbitals to chk file: This section allows you to select what orbitals you save to the checkpoint file. The options Save Mulliken, Save ESP, Save NPA, and Save Hirshfeld (CM5) can be can be used to save the corresponding charges.

Save charges for later MM: This menu offers options for saving the charges for later Molecular Mechanics calculations.

The Choose Density for Analysis section allows you select the Density used in the population analysis. The Select density for analysis drop-down menu specifies the density:

Read density from checkpoint file: Enabling this option will ensure GaussView reads the density from the checkpoint file and apply it to the calculation.

See here for a list of equivalent G16 Keywords for Gaussian Calc. Setup selections.