Re: Charge transfer state

dummy@example.com (sobereva) — Fri, 05 Apr 2024 10:43:43 +0000

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.

Charge transfer state

dummy@example.com (cy21d042) — Fri, 05 Apr 2024 06:24:47 +0000

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.