SFO Populations

In the section that prints the SFO populations of (selected) MOs you may occasionally find negative SFO contributions for some SFOs in some MOs. This may seem unphysical and hence suspicious, but it is only a result of the Mulliken-type analysis method that underlies the computation of the SFO contributions. See the section below that discusses the output file. The same holds for contributions larger than 100%: these numbers may be correct (mathematically, given the Mulliken population formulas).