Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
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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,
I sincerely thank you for your guidance and quick responses.
Thank you so much,
However, as Gaussian is a commercial software and I currently do not have access to a licensed version, I was wondering if you could kindly recommend an alternative method or tool to compute Fukui functions.
Any advice or suggestions would be greatly appreciated.
Dear doctor,
I have a question regarding visualization of molecular orbitals and reactivity indices using Multiwfn.
Specifically, I would like to know whether it is possible to generate images of HOMO/LUMO and Fukui functions directly in Multiwfn, or if this type of visualization can only be done using external programs such as VMD or GaussView.
If Multiwfn itself can produce such images, could you please advise which section of the manual I should refer to for detailed instructions?
Thank you very much for your guidance.
Sincerely,
YJ
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