Multiwfn forum

claire

Member

Registered: 2020-05-25

Posts: 11

Finding center of transition density

Hi,
Is there a way in Multiwfn to find the exact center of transition density of a cube file? Since I can change the isosurface I am not sure how to go about this. Maybe calculate the average r? Is there a utility for this in Multiwfn?

claire

Member

Registered: 2020-05-25

Posts: 11

Re: Finding center of transition density

I also have electronic structure output, like a Gaussian TD-DFT output file, so I have vectors of the transition dipole. I would like to find the exact center in coordinate space of these dipoles with Multiwfn (if possible).

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: Finding center of transition density

There is a possible viable way:

First, export cube file of transition density, assume it is named as TD.cub.

Load TD.cub into Multiwfn, then input
13 //Process grid data
11 //Grid data calculation
13 //Get absolute value
17 //Show statistic data of the points in specific spatial and value range
1 //Obtain statistic data for all grid points

Then you will see "X,Y,Z of barycenter (in Bohr)", you may use this point as center to plot the vector.

claire

Member

Registered: 2020-05-25

Posts: 11

Re: Finding center of transition density

Thank you, I will try it!