Population Analysis per MO

A very detailed population analysis tool is available: the populations per orbital (MO). The printed values are independent of the occupation numbers of the MOs, so they are not populations in a strict sense. The actual populations are obtained by multiplying the results with the orbital occupations.

The analysis is given in terms of the SFOs and provides a very useful characterization of the MOs at the end of the calculation, after any geometry optimization has finished. This feature is now also available in a Spin-Orbit coupled relativistic calculation, in the case there is one scalar relativistic fragment, which is the whole molecule.

The same analysis is optionally (see EPRINT subkey SCF, option mopop also provided in terms of the elementary basis functions (bas).

OrbPop {noccup {nvirtual}} {tol=tol}
 subspecies orbitals
 subspecies orbitals
 ...
subend

noccup

Determines how many of the highest occupied orbitals are analyzed in each irrep. Default noccup=10.

nvirtual

Determines in similar fashion how many of the lowest virtual orbitals are analyzed in each irrep. Default nvirtual=4.

tol

Tolerance parameter. Output of SFO contributions smaller than this tolerance may be suppressed. Default: 1e-2.

subspecies

One of the subspecies of the molecular symmetry group. Can not be used (yet) in a Spin-Orbit coupled calculation.

orbitals

A list of integers denoting the valence orbitals (in energy ordering) in this subspecies that you want to analyze. This overrules the noccup,nvirtual specification for that symmetry representation. In an unrestricted calculation two sequences of integers must be supplied, separated by a double slash (//).

Any subset of the subspecies can be specified; it is not necessary to use all of them. No subspecies must occur more than once in the data block. This can not be used in a Spin-Orbit coupled equation (yet).

A total SFO gross populations analysis (from a summation over the occupied MOs) and an SFO population analysis per fragment type are preformed unless all MO SFO-populations are suppressed.