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Re: With respect to which point is the permanent dipole moment calculated?

Alex Granovsky
gran@classic.chem.msu.su


Dear Evgeniy,

the point is defined by the keyword WHERE of $ELMOM group.

 WHERE = COMASS   - center of mass (default)
         NUCLEI   - at each nucleus
         POINTS   - at points given in $POINTS.
         ORIGIN   - at the coordinate system origin

The default point is indeed the center of mass.

Hope this helps.

Kind regards,
Alex Granovsky




On Tue Apr 25 '17 4:30pm, GrEv wrote
------------------------------------
>Hello,

>I wonder, with respect to which point the permanent dipole moment is calculated? Is it the center of mass?

>Best regards,
>Evgeniy


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