Multiwfn forum

cy21d042

Member

Registered: 2022-11-21

Posts: 9

Transition density matrix

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.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Transition density matrix

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