Hi,
I have compared all the available charge models in antechamber on my
system. Three of the models cm1, gasteiger and mulliken failed to
obtain an expected intermolecular hydrogen bond while esp, bcc and cm2
generate similar geometries and association energies. By looking at
the charges on heteroatoms such as N and O, I found that the charges
are most polarized in cm1 between N and O among all charge models and
it is the opposite case in the gasteiger and mulliken models. I wonder
if there is any more detailed research so far on this subject. Thanks.
-Eric
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Received on Sun Oct 22 2006 - 06:07:10 PDT
