On Mon, 10 Nov 2014 15:10:10 +0000
CHAMI F. <fatima.chami.durham.ac.uk> wrote:
> HI Jason,
>
> my query was on how different are the values of the partial charges
> derived from QM calculation using AM1 to those corrected value BCC
> BOND CHARGE CORRECTION
>
> AM1 to AM1-BCC charges difference is significant ..
>
> I know that QM and MM dipole are not supposed to be same ..the
> charges representation (wave function to fixed point charges) is
> different in QM and MM
The AM1 charges are Mulliken charges... The whole point of AM1-BCC is
to bring them more in line with what would be "expected" for organic
molecules in solution. All empirical after all.
It is unclear why you are so surprised that they are different.
Cheers,
Hannes.
--
Scanned by iCritical.
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Received on Mon Nov 10 2014 - 08:00:02 PST
