Firefly and PC GAMESS-related discussion club

Learn how to ask questions correctly  
We are NATO-free zone

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

Alex Granovsky

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

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

>Best regards,

[ Previous ] [ Next ] [ Index ]           Sat Apr 29 '17 2:12am
[ Reply ] [ Edit ] [ Delete ]           This message read 43065 times