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34.3.1 Calling the population analysis program (POP)

POP;

Invokes Mulliken analysis program, which analyses any density matrix into its contributions from s,p,d,f... basis functions on each atom. The density matrix is taken from the last dump record, unless overridden with the DENSITY card. The subcommands may be abbreviated by the first four characters. 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.



molpro@molpro.net 2017-05-25