Lowdin population analysis


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Just Got Here
Quote:Cchang Jan 4th 9:55 am
Niri--Never mind, the analysis output contained the Lowdin data this time, and the log file was much shorter than it has been. Curious.


Dear NWCHEM users,
I did the Lowdin and Mulliken population analysis to get partial charges for QM atoms in a QMMM simulation. But, results seems strange to me because, for example, for an O atom it results in 8.43 while the ESP analysis results in -0.64 (that looks reasonable). Is there any one who can help me to extract the real partial charges out of these numbers?

Best,
Hassan.