Multiwfn forum

yjcho

Member

Registered: 2021-01-21

Posts: 1

Ratio of CT and LE using the ADCH model

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??

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Ratio of CT and LE using the ADCH model

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.