Posts by hisacro

hisacro · Multiwfn and wavefunction analysis

Thanks sobereva, that cleared up the isosurface confusion.

I played around with the functions in 4, I have following findings

LUMO contours

First image is the LUMO plot from function 0, second is from 4 -> 4 (Value of Orbital wave-function) and last one is 4 -> 44 (Orbital probability density).

As you can see, the probability density plot is the one that matches the contour projections. (both are plotted in xy-plane with Z=0.5bohr). I have also tested the "Special in-built function" in the plotting menu, ie.

# 3 Change setting of contour lines
# 5 Use built-in contour
# 3 For plotting orbital wavefunction

LUMO inbuilt function

It seems to me, it just changed the value of Z. Is this the intended use case?

Thanks,

For clarification, I'm running these Multiwfn 3.8 on *Linux machine.

hisacro · Multiwfn and wavefunction analysis

Hello,

I'm trying to contour plot the projections of the orbitals LUMO to LUMO+10. I looked up the manual section 3.5, especially the contour line maps. In this plot there is only option for contour values, I believe this is isosurface values but how this translates to LUMO levels?. I also get a message on the console when plotting, 'LUMO+9 levels' are omitted to save memory.

I think I'm missing something really fundamental inregards to understanding. In the end I want to plot the projections of 10 levels starting from LUMO but I couldn't find the options.

Thanks.

I'm running version 3.8 Multiwfn

Multiwfn forum

#1 Re: Multiwfn and wavefunction analysis » Confusion between isosurface values and LUMO+x levels » Yesterday 07:59:02

#2 Multiwfn and wavefunction analysis » Confusion between isosurface values and LUMO+x levels » 2026-01-15 16:22:32

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