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
- No NBO: This option will not perform an NBO calculation. This is the default option.
- Full NBO: This option will request a full Natural Bond Orbital analysis.
- NPA only: This option just requests the Natural Population Analysis phase of NBO.
- Full NBO (use NBO 6), NPA only (use NBO 6): These are the same as the options above, but use the separate NBO6 program via the external interface.
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.
- Don't save (keep canonical orbitals): This will not save any orbitals to the checkpoint file. This is the default option.
- Save NLMOs: This will save natural localized molecular orbitals.
- Save NBOs: This will save natural bond orbitals.
- Save Mixture of NLMOs and NBOs: This will save NBOs for the occupied orbitals and the NLMOs for the unoccupied orbitals.
- Save NTOs: This will save the generated orbitals in the checkpoint file, replacing the canonical ones if the density was read-in from there.
- Save Biorthogonalized orbitals: This will save biorthogonalized orbitals in the checkpoint file over the canonical MOs.
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:
- Default: This is the Hartree-Fock density for post-SCF methods; the DFT density for DFT jobs, and the CASSCF density for CAS jobs
- Current: Use the density matrix for the current method.
- SCF: Use the SCF density.
- MP2: Use the generalized density corresponding to the second-order energy.
- Transition: Use the CIS transition density between state M and state N. These states can be specified in the corresponding fields. M defaults to 0, which corresponds to the ground state.
- All Transitions: Use all available CIS transition densities.
- CI: Use the generalized density corresponding to the CI energy.
- QCI/CC: Use the generalized density corresponding to the coupled cluster/ACI energy.
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.