[CP2K:2702] Reference point for molecular dipoles
ondrej.... at gmail.com
Mon May 10 19:15:41 CEST 2010
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.
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