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
Moderators: Global Moderator, Moderator
-
rghomari
inertia and dipolaire moment of molecule
Last edited by rghomari on Tue Jan 06, 2009 10:19 pm, edited 1 time in total.
-
admin
- Administrator
- Posts: 2921
- Joined: Tue Aug 03, 2004 8:18 am
- License Nr.: 458
inertia and dipolaire moment of molecule
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.
Last edited by admin on Thu Jan 08, 2009 3:29 pm, edited 1 time in total.