Any density matrix can be analysed using the distributed multipole analysis
described by Stone, Chem. Phys. Letters (1981), 83, 233. The multipole moments
arising from the overlap of each pair of primitives are calculated with respect
to the overlap centre, and then shifted to the nearest of a number of multipole sites. By default these comprise all atoms specified in the integral
input. However the list of multipole sites can be modified by deleting and/or
adding sites, and also by restricting the rank of multipole which may be
transferred to any given site.
The atomic charges are stored in the MOLPRO
variable ATCHARGE. The i'th element in ATCHARGE corresponds
to the i'th row of the Z-matrix input.
38.2 Distributed multipole analysis
Options may appear in any order, except DENSITY, which must be first if
The present version does not allow generally contracted AO basis sets.