Re: Ratio of CT and LE using the ADCH model

dummy@example.com (sobereva) — Fri, 22 Jan 2021 01:45:35 +0000

MLCT is just a special case of CT. You can use exactly the same way to obtain CT percentage, then LE % = 1 - CT%

Currently there is no general way of deriving %CT based on hole-electron analysis.

Ratio of CT and LE using the ADCH model

dummy@example.com (yjcho) — Thu, 21 Jan 2021 08:03:18 +0000

I wonder that how obtain the CT and LE contributions to excited state.

I saw the answer related to my question in this page and blog article, but I don't understand it.
Your blog article shows the MLCT percentages(based on the atomic charge) and it is the percentage of charge transfer between the two fragment in the electronic transition.

But I want to obtain the ratio of CT and LE (CT means the spatial seperation of hole and electron, LE means the hole and electron occupy similar spatial region).

I think what I want to obtain and your previous answer is different.

Could you please explain to me in this regard??

Multiwfn forum / Ratio of CT and LE using the ADCH model

Re: Ratio of CT and LE using the ADCH model

Ratio of CT and LE using the ADCH model