Multiwfn forum

solan

Member

Registered: 2024-04-02

Posts: 9

Heatmap of transition strength

Dear Tian Lu:
I have read this interesting paper (https://doi.org/10.1021/jacs.3c05662). In their supporting information, they study the "Heatmap of transition dipole moment" and "Heatmap of TPA tensor analysis". I attach a photo of their figure. In their manuscript they specify that they use Multiwfn for their analysis, but reading the manual I have not been able to find the section with which to replicate this analysis.
I have thought that perhaps using the program they have extracted the values of D (associated with f^2) and then they have elaborated the figure with an autocode. What would be the procedure to follow in that case? Can you help me in this regard?

thank you very much in advance
Best wishes

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Heatmap of transition strength

Hello,

This map was not directly generated by Multiwfn. It seems that the authors used Multiwfn to calculate transition dipole moment between various states, and manually organized the outputted data as matrix form, and then plot it as the heat maps (using e.g. Origin).

Best,

Tian

solan

Member

Registered: 2024-04-02

Posts: 9

Re: Heatmap of transition strength

Thank you very much for you kind response