Electron Transfer Parameters (Marcus)

sreepr... at gmail.com sreepr... at gmail.com
Sat Jun 17 05:56:44 UTC 2017

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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