Significantly Different Partial Charges Of Atoms Derived From Qm Methods
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12.7 years ago
Pappu ★ 2.1k

I am just wondering why I get QUITE different partial charges for atoms of a molecules using different QM methods like AM1, PM3, B3LYP, MO6, PM6 etc although the sum of charges is the same. As far as I understood calculated partial charges should not be much different.

docking • 1.6k views
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