3:30:12 AM PDT - Thu, Aug 30th 2012 |
|
Quote:Cchang Jan 4th 9:55 amNiri--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.
|