[CP2K-user] [CP2K:17734] dipole moment

FGamez fgammar at gmail.com
Thu Sep 22 09:16:31 UTC 2022


Good morning!
I am trying to calculate de dipole moment of a single molecule (H2O in the 
example). I used all-electron calculations and print both Berry phase and 
Wannier centers (from which a calculate the dipole with a home-built code 
later). The point is that I do not get the same results with GAMES or 
similar codes with the same functional and similar basis set. Is it there 
any reason for that?

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+unsubscribe at googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/c49da898-e727-4367-bef3-0950e06329cfn%40googlegroups.com.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220922/ddcfd515/attachment-0001.htm>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: water_monomer.inp
Type: chemical/x-gamess-input
Size: 2554 bytes
Desc: not available
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20220922/ddcfd515/attachment-0001.inp>


More information about the CP2K-user mailing list