On Wed, Nov 05, 2014, CHAMI F. wrote:
> when using antechamber to derive AM1-BCC partial charges ..where to look
> at for the dipole moment
I'm pretty sure that you have to compute this yourself, using the output
charges and positions. Note: although the charges are fixed, the dipole
moment depends upon what conformation you choose to analyze, so there is no
single number for the dipole moment.
...dac
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Received on Wed Nov 05 2014 - 07:30:02 PST
