Multiwfn forum

Ainosya

Member

Registered: 2024-12-06

Posts: 12

Using Cube file

Hello,

I have generated my cube file with my own software, which follows Gaussian formatting. I would like to plot the electron density. Multiwfn loads my cube file correctly, but there is no option to print the electron density in the main menu 3.

How can I analyze my cube file to obtain the electron density along different directions (x, y, z) in 1D?

Thank you

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,151

Website

Re: Using Cube file

You should set "iuserfunc" in settings.ini to -1 (linear interpolation) or -3 (B-spline interpolation), then when plotting line map in main function, select "100 User-defined function". In this case the function to be plotted corresponds to interpolated function from the loaded grid data.

Ainosya

Member

Registered: 2024-12-06

Posts: 12

Re: Using Cube file

Hello

Thank you.
It seems to work. However, if I load a file where the electron density is shifted—for example, along the x-axis to 3.5 Å—then loading the file and using:
3 -> 100 -> 2 -> 3.5,0,0,3.5,5,0
(to plot the charge density along the y-axis) returns an empty plot.

For reference, the one which has the electron density on the center works fine with 3 -> 100 -> 2 -> 0,0,0,5,0,0 A

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,151

Website

Re: Using Cube file

Please enter main function 0 and carefully check your atom coordinates. If the function on the line is zero everywhere, or the line is outside the spatial range of provided grid data, then the map cannot be generated.