Multiwfn forum

wuzhiyi

Member

Registered: 2019-02-12

Posts: 1

Outputting the ELF using the output data function

I'm interested in using Multiwfn to generate the ELF on the line which is joined by two atoms and output the numbers for post-processing.
The command which I have used are:

3 // Output and plot specific property in a line
9 // Electron Localization Function (ELF)
1 // Input index of two nuclei to define a line
75,44
2 // Export the data to line.txt in the current folder

I was expecting to see a file with two columns, where the first column is the Position (Bohr) and the second column is Value (a.u.). However, the output file is a 3000*5 matrix, which I'm not sure how to analyse. I wonder if can I have some help, please? Thank you.

It is clear that the last column is the ELF and my educated guess is that the first three column is x, y, z coordinates of the point and the fourth column is the distance from the first point. However, the numbers didn't match the result as is shown in the plot.

Last edited by wuzhiyi (2019-02-12 12:46:40)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: Outputting the ELF using the output data function

Please carefully check information on the console window. When you select to output the curve data, you will find that the prompt has explicitly informed you meaning of each column:

Data have been exported to line.txt in current folder
Unit is Angstrom. The first three columns are actual coordinates, the fourth co
lumn is X position in the curve graph, the fifth column is function value

If you want t replot the graph via third-part software, the last two columns should be taken as X and Y-axis data. Also, notice that as shown in the prompt, the coordinate unit in the line.txt is Angstrom.