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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.
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