GAUSSIAN SOFTWARE POP FULL

For open shell calculations, both alpha and beta orbitals are included. AllOrbitals may also be specified instead of Orbitals= N to request analysis of all orbitals. Perform a population analysis of the highest N occupied and lowest N virtual orbitals, including the atomic contributions to each MO (see the examples). Perform a population analysis at every optimization step rather than just the initial and final ones. Same as the Regular population analysis, except that all orbitals are printed. Since the size of the output depends on the square of the size of the molecule, it can become quite substantial for larger molecules.

GAUSSIAN SOFTWARE POP FULL

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. This is the default for all job types and methods except Guess=Only and/or ZIndo. Total atomic charges and orbital energies are printed. This is the default for all calculations using the ZIndo method. No orbitals are printed, and no population analysis is done. Options Options Controlling Output File Contents None

Multipole moments: dipole through hexadecapole.ДЄPT charges are also computed by default during vibrational frequency calculations.

The total charge per fragment is also reported if applicable. By default, all orbitals are included, but the output can be limited to a specific orbital range with the Orbitals option.

Molecular orbitals and orbital energies.

Output controlled by the Population keyword includes: Population analysis results are given in the standard orientation. If several combinations are of interest, additional jobs steps can be added by specifying Guess=Only Density=Check, to avoid repeating any costly calculations. Note that only one density and method of charge fitting can be used in a job step. The density that is used for the population analysis is controlled by the Density keyword. Note that the Population keyword requires an option. Populations are done once for single-point calculations and at the first and last points of geometry optimizations. The default is to print just the total atomic charges and orbital energies, except for Guess=Only jobs, for which the default is Pop=Full (see Options). This properties keyword controls printing of molecular orbitals and several types of population analysis and atomic charge assignments.

Gaussian software pop