<![CDATA[Multiwfn forum / Transition density matrix]]> http://sobereva.com/wfnbbs/viewtopic.php?id=1435 Mon, 03 Jun 2024 07:16:46 +0000 FluxBB <![CDATA[Re: Transition density matrix]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=4268#p4268 Please check Section 3.21.3 of Multiwfn manual, where I described the four ways of constructing TDM and gave my suggestion.

]]> Mon, 03 Jun 2024 07:16:46 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4268#p4268 <![CDATA[Transition density matrix]]> http://sobereva.com/wfnbbs/viewtopic.php?pid=4267#p4267 Dear Prof Tian Lu,

I am trying to generate the TDM plot for an acceptor molecule. There are various options to symmetrise or non-symmetrize and whether to take the square or the square root. How do I know which option to select for a better visualization of the plot?

Thank you in advance.

]]> Mon, 03 Jun 2024 07:06:06 +0000 http://sobereva.com/wfnbbs/viewtopic.php?pid=4267#p4267