I was performing a triplet-state calculation in ORCA 6.1.1. After the calculation, I can see the TDA excited triplets in the output and in Multiwfn. The problem is that when I try to visualize the second triplet state (State 7). Initially I tried to visualize by NTOs but it did not show any orbital distribution which I can see from the individual molecular orbitals (175a, 174a). As this state involves multiple MOs, I used electron-hole analysis in Multiwfn, and the obtained hole looks exactly like the NTO. There is no distribution similar to 175a and 174a. Then I manually changed the MO contributions and plotted the NTO and hole, which now show a distribution similar to 174a. How to resolve this issue?

Thank you for the suggestion!

Best regards,
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

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