Re: Dipole Moment


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Posted by Roland Lindh on May 26, 2006 at 12:44:24:

In Reply to: Dipole Moment posted by Wawrzyniec Niewodnicza#324;ski on May 25, 2006 at 12:47:46:

Hi,
I would like to see the output to be sure, however, there is a possible explanation if your molecule is charged. If so the value of the dipole moment is origin dependent. Molcas normally computes the dipole moment relative origin (this is a bit sloppy). Molden is probably a bit smarter and computes the dipole moment relative to the center of mass.

Could you confirm with us that this is the reason, please!

Thanks!

-roland


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if B is 1s22s22p1, what is Li?

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