GAPW and Dipoles

Harald Forbert harald.... at theochem.ruhr-uni-bochum.de
Tue Jul 3 19:28:55 CEST 2007


Sorry to bother you again :) but I am not sure I understood:

Is some sort of dipole calculation in CP2K coming back?
(and if yes on what time scale?)

And if not what alternative ways are there to calculate the
dipole? (We will need it at some point for a trajectory
to calculate spectra....)

(I mean I could probably hack it in, since our systems are fairly
small, and we are not concerned that much about scaling with
system size..... but I am curious about the "canonical way" of doing
these calculations :)

-Harald




More information about the CP2K-user mailing list