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inertia and dipolaire moment of molecule

Posted: Tue Jan 06, 2009 10:19 pm
by rghomari
Hello every one.
I would like to know how can i get the inertia moment and dipolaire moment of gas molecule by VASP.
What put I as command in the INCAR file?
Thank you in advance.

inertia and dipolaire moment of molecule

Posted: Thu Jan 08, 2009 3:29 pm
by admin
for the dipol moment, please simply set the IDIPOL tag. The moments of inertia can be calculated from the self-consistent geometries, there is no tag to get it directly from vasp.