Population analyses:

$pop enforces a Mulliken population analysis (MPA) or a natural population analysis (NPA), with $pop nbo [18], for all densities present in the respective program, e.g. total (and spin) densities leading to Mulliken charges (and unpaired electrons) per atom in RHF(UHF)-type calculations in DSCF or RIDFT, SCF+MP2 densities in RIMP2 or MPGRAD, excited state densities in EGRAD. Suboptions (see Section 12.2.16) also allow for calculation of Mulliken contributions of selectable atoms to selectable MOs including provision of data for graphical output (simulated density of states). Till now only the Natural Population Analysis (NPA) is implemented. Note, that all of the following quantities may be calculated simultaneusly. For treatments of type DSCF, RIDFT, RIMP2 and MPGRAD the population analysis can be carried out after the corresponding calculation in a short additional run by the command "<program> -proper", provided the necessary keywords in the control file have been set.