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How to find effective electronic coupling matrix element?

pejer
fajriah@gmail.com


Dear firefly user,

in order to find charge transfer rate (Marcus-type expression) between two monomers, I have to find effective electronic coupling matrix element from that dimer. Manual said that, to define system with two monomers, I have to use supermolecular approach: calculate energy for each monomer, calculate energy for each monomer with dummy atoms of another monomer, etc. I didn't use Morokuma because I work with DFT. From this fact, I see that we couldn't define dimer system in one calculation. So, is there any probability to find effective electronic coupling matrix element? Is there someone who work out something like this too?

I would really appreciate for any help.

Best regards


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