Multiwfn forum

Ainosya

Member

Registered: 2024-12-06

Posts: 10

Isosurface Visualization Not Working

Hello,

I am trying to visualize an isosurface of the electronic density using a MOLDEN file generated by CFOUR and converted using Molden2AIM
I have no issue visualizing it using option 3 of Multiwfn—‘Output and plot specific property in a line’—as shown in the following screenshot

However, when I try to generate an isosurface (option 5 of Main function menu), it does not seem to work. Could this be because I only have ghost atoms?

Thank you for your help

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,148

Website

Re: Isosurface Visualization Not Working

I cannot clearly answer this question without more information. Please show me any error if you encountered, and show me commands you inputted in Multiwfn since booting up Multiwfn.

Ainosya

Member

Registered: 2024-12-06

Posts: 10

Re: Isosurface Visualization Not Working

Hello,

I don’t get an explicit error, but when I select option 5 from the main function menu, followed by options 1 and 1 again (5 → 1 → 1 → -1), a new menu opens, but no 3D plot of the electron density appears in the newly opened window, even though I modified the iso value.

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,148

Website

Re: Isosurface Visualization Not Working

The current isovalue is negative, however, electron density cannot be negative. So, try to change isovalue to a positive value, e.g. 0.001. If the problem still exists, please check Section 6.5 of Multiwfn manual and verify if the wavefunction has been properly loaded into Multiwfn.