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38.2 Distributed multipole analysis

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.

Options may appear in any order, except DENSITY, which must be first if given.

The present version does not allow generally contracted AO basis sets.


Subsections

molpro@molpro.net 2018-02-24