[CP2K:2702] Reference point for molecular dipoles

Ondrej Marsalek ondrej.... at gmail.com
Mon May 10 19:15:41 CEST 2010


Dear all,

I am looking at the key:

CP2K_INPUT / FORCE_EVAL / DFT / PRINT / LOCALIZATION /
MOLECULAR_DIPOLES / REFERENCE

and one of the possible values is "COAC", with the description "Use
Center of Atomic Charges". I would like to ask how are these atomic
charges calculated. It would be nice to have the option to simply use
the center of charge assigned to that molecule based on the Wannier
centers, but that seems to be missing, as far as I can tell. I want to
get the molecular dipole of an ion, so the default value "ZERO" is no
good and center of charge seems a better choice than center of mass.

Thanks,
Ondrej

-- 
You received this message because you are subscribed to the Google Groups "cp2k" group.
To post to this group, send email to cp... at googlegroups.com.
To unsubscribe from this group, send email to cp2k+uns... at googlegroups.com.
For more options, visit this group at http://groups.google.com/group/cp2k?hl=en.




More information about the CP2K-user mailing list