Electron Transfer Parameters (Marcus)

Nico Holmberg holmbe... at gmail.com
Sun Jun 18 09:04:25 UTC 2017


You can use CDFT to calculate the parameters you mentioned, however, 
without further details about your system it is difficult to give you 
specific instructions. I can give you some pointers on how to get started

   1. Obtain a working copy of the latest CP2K development version
   2. Converge your system with standard DFT and test the usual parameters 
   related to convergence and general calculation setup before proceeding
   3. Define the constraint you want to use for CDFT. The idea is to use 
   this constraint to generate two different charge and/or spin localized 
   states (diabatic states). There are a number of ways to do this, but for a 
   system with 2 dyads in vacuum, the easiest way is to define the constraint 
   on only one of the two dyads. The appropriate constraint target values are 
   then simply the number of valence electron on the dyad +- the number of 
   electrons you want to add/remove from the dyad. You should use the standard 
   DFT wavefunction as restart for these calculations.
   4. After converging the 2 CDFT states, you can calculate the electronic 
   coupling by using the converged CDFT wavefunctions and constraint strengths 
   (the Lagrangian multipliers) as restart in a mixed CDFT calculation. 

You will find more detailed instructions on how to create input file for 
CDFT calculations in the regtests. There are a number of control parameters 
for CDFT and mixed CDFT which you need to test carefully. Please note that 
the regtests are optimized for speed and you should not use the same 
parameters if you want converged results (the defaults should be sane 

I am happy to help you further once you're in the phase of defining the 
CDFT constraints. 



lauantai 17. kesäkuuta 2017 8.56.44 UTC+3 sree... at gmail.com kirjoitti:
> Hi I would like to obtain the reorganisation energy and electron coupling 
> parameter for electron transfer (Marcus). As I understand it requires 
> constrained DFT. Need help in setting up the calculation for a say 
> involving 2 dyes?
> Thanks in advance.
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