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Hi,
I am trying to calculate the coupling between singlet excited states in a dimer system (the monomers are not physically bonded to each other). I am hoping that you can confirm if my interpretation of the manual is correct:
- Run excited state calculations of each monomer in Gaussian16, three singlet excited states are calculated and the state of interest is S_2.
- Calculate Tresp charges for each monomer in multiwfn and obtain two monomer_XXX.chg files
- Combine the two .chg files into one
- Run multiwfn -> dimer.chg -> 7 -> -2
Am I correct in thinking that this will give me the exciton coupling between the two S_2 states on each of the monomers (i.e.V_02,20). The value that I obtain using the above approach appears to be many orders of magnitude greater than the value that we are expecting for the exciton coupling.
Thank you in advance for your help with this
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