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