[CP2K-user] can I get orbital symmetry from cp2k?

Matt W mattwa... at gmail.com
Mon Apr 27 15:51:18 UTC 2020

CP2K essentially doesn't use symmetry at all - you will have to identify 
orbitals by eye. 

On Monday, April 27, 2020 at 3:17:57 PM UTC+1, Jason Eu wrote:
> Dear all,
> I am new in cp2k. I want to get the molecular orbital information from 
> running cp2k. By following the tutorial molecular orbitals of ethene[1] I 
> can visualize the orbitals. 
> Now I want know the symmetry of each orbital (like following info of CH2O 
> which is C2v ):
> ```
>  Orbital symmetries:
>        Occupied  (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2)
>        Virtual   (B1) (A1) (B2) (A1)
> ```
> Is there a way to print it out? or I have to manually recognize it from 
> visualization?
> Regards,
> Jason
> [1] https://www.cp2k.org/exercises:2014_ethz_mmm:mo_ethene
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20200427/a5b51abb/attachment.htm>

More information about the CP2K-user mailing list