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#1 Multiwfn and wavefunction analysis » Fukui functions » 2021-04-14 12:16:52

lnleosala
Replies: 4

Hi!

I am trying to calculate fukui functions for a simple molecule. I followed the steps written in the Multifwn manual and tried to export the data to a .txt file by choosing number 3 from the menu:

-1 Show isosurface graph
0 Return to main menu
1 Save graph of isosurface to file in current folder
2 Export data to a Gaussian-type cube file in current folder
3 Export data to output.txt in current folder
4 Set the value of isosurface to be shown, current:   0.05000
5 Multiply all grid data by a factor
6 Divide all grid data by a factor
7 Add a value to all grid data
8 Substract a value from all grid data

And then I got this message:

Outputting output.txt in current folder...
Output finished, column 1/2/3/4 correspond to X/Y/Z/value. The coordinate unit is Angstrom, the unit of the calculated function is a.u.

But when I checked the folder for the .txt file, it is not there. Can someone tell me what could possibly be the issue? Thank you!

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