ET_COUPLING

Ali RNAlo... at gmail.com
Thu Apr 3 20:10:46 CEST 2008


Dear CP2K Users,

I had a question on the usage of ET_COUPLING in the properties
section. My understanding is that through the use of the DDAP
restraint on the charges, lets say I have a system of net charge -1. I
can then restraint 10 atoms in the system to have a total charge of
-0.5 and the other 10 atoms to have a total charge of -0.5? This will
then yield me et coupling elements? Supposedly I can then vary the
charge to different ratios so that I can "force" and electron transfer
event in the simulation?

Ali


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