<![CDATA[Multiwfn forum / Charge transfer state]]> http://sobereva.com/wfnbbs/viewtopic.php?id=984 Fri, 05 Apr 2024 10:43:43 +0000 FluxBB <![CDATA[Re: Charge transfer state]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=3766#p3766 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.

]]> Fri, 05 Apr 2024 10:43:43 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=3766#p3766 <![CDATA[Charge transfer state]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=3764#p3764 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.

]]> Fri, 05 Apr 2024 06:24:47 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=3764#p3764