Atomcharges

The attribute atomcharges contains the atomic partial charges as taken from the output file. Since these charges are arbitrary and depend on the details of a population analysis, this attribute is dictionary containing any number of various atomic charges. The keys in this dictionary are strings naming the population analysis, and the values are arrays of rank 1 and contain the actual charges.

Currently, cclib parses Mulliken, Lowdin and NPA charges, whose respective dictionary keys are mulliken, lowdin and natural.