Multiwfn forum

cy21d042

Member

Registered: 2022-11-21

Posts: 9

Charge transfer state

Can I use Multiwfn to find the intramolecular charge transfer (ICT) state using a Gaussian TDDFT result of 40 excited states? What is the parameter that I should look for to differentiate between the local excited state and the ICT state?

Thank you in advance.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,764

Website

Re: Charge transfer state

You can use Multiwfn to calculate delta-r index for all excited states, see Section 4.18.4 of Multiwfn manual for example. The larger the index, the larger the CT character.