Multiwfn forum

sid

Member

Registered: 2026-01-09

Posts: 2

electron-hole visualization

Hi,

I am new to the Multiwfn software and saw this on the Orca forum recently. I would like to ask one question regarding hole-electron analysis. I was able to generate hole and electron cubes using the software. The problem is when I load this to visualization software like GaussView, Avagadro, or ChimeraX, there is only one color for the hole/electron, I don't see any blue-red combinations for the two phases. Is there any way to visualize the electron and hole cubes with the orbital phase difference?

Regards

Sid

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,167

Website

Re: electron-hole visualization

Dear Sid,

Cube files of hole and electron are exported separatedly by the hole-electron analysis module of Multiwfn. You should load both of them into VMD, and make them visible as isosurface style, but with different colors (e.g. green for electron and blue for hole).

Best,

Tian

sid

Member

Registered: 2026-01-09

Posts: 2

Re: electron-hole visualization

Dear Tian,

Thank you for the suggestion!

Best regards,
Sid