Re: Transition density matrix

dummy@example.com (sobereva) — Mon, 03 Jun 2024 07:16:46 +0000

Please check Section 3.21.3 of Multiwfn manual, where I described the four ways of constructing TDM and gave my suggestion.

Transition density matrix

dummy@example.com (cy21d042) — Mon, 03 Jun 2024 07:06:06 +0000

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.