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Ainosya

Member

Registered: 2024-12-06

Posts: 13

Using Cube Files to Obtain r2ψ2 of specific MO

Hello,

I would like to ask for clarification regarding how to obtain r2∣ψ∣2  from a cube file of a specific molecular orbital using Multiwfn.
Usng a .fchk file that I generated using G16, I followed this sequence in Multiwfn:
200->5->1->44->ha->0->1
And obtained the following results:

However, when using a cube file format generated by G16 with the command:
cubegen 1 MO=all Octamer.fchk Octamer_MO.cube 80 h
and loading MO 41 into Multiwfn, I followed this sequence:
200 -> 5 -> 1 -> 1 -> 0 -> 1
and obtained:

Since I am specifically loading MO 41 (which corresponds to the HOMO), I would like to know how I can generate the same first plot using only a cube file. Although this may seem counterintuitive, I want to use the cube file format because my own software generates only cube files, and I am currently using Gaussian 16 as a sanity check.

Thank you for your help

Last edited by Ainosya (2026-01-15 20:32:36)