Multiwfn forum

yjkim

Member

Registered: 2025-10-10

Posts: 4

How to export 3D grid data (not just visualization) in Multiwfn?

Dear Dr. Tian,

Hello, I am currently using Multiwfn to visualize molecular properties.

I understand how to generate 2D plane maps (by slicing a plane), and I also know how to visualize the data in 3D (e.g., isosurfaces or volumetric visualization).

However, I am wondering if it is possible to export the underlying 3D data in a quantitative form, rather than just visualizing it.

More specifically:

- Is there a way in Multiwfn to export the full 3D grid data (e.g., cube-like volumetric data) corresponding to a property (such as electron density, ELF, etc.)?
- If so, which function or menu should I use?
- Can this data be extracted in a format that preserves the 3D structure (e.g., Gaussian cube, or another volumetric format) for further analysis or external visualization?

My goal is not just visualization, but to obtain the actual 3D dataset for further processing.

Thank you very much for your time and for developing Multiwfn.

Best regards,

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,217

Website

Re: How to export 3D grid data (not just visualization) in Multiwfn?

Hello,

You can use main function 5 of Multiwfn to calculate grid data for a real space function, then in the post-processing menu, you can choose to export the grid data as the very popular .cub file. See Section 4.5 of Multiwfn manual for examples.