Multiwfn forum

electrogeek

Member

Registered: 2025-01-13

Posts: 2

Reading .gbw file from QM/XTB calculation (ORCA)

Hi all,

I have recently been performing QM/XTB calculations using ORCA 6. I would like to probe the QM region using MultiWFN to get some information. For previous calculations, I was able to read the .gbw file and perform the analysis. However, when doing the QM/XTB calculations, I go to open the .gbw file using MultiWFN, but the software seems to crash and shut itself down.

Is there a way of opening .gbw files generated from QM/XTB calculations?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Reading .gbw file from QM/XTB calculation (ORCA)

Please convert .gbw to .molden first via orca_2mkl, and manually check the .molden file via a text editor. If its format is not in line with the standard one, it is impossible to normally load it into Multiwfn. I believe the .gbw file produced by QM/XTB task doesn't contain any wavefunction information.

electrogeek

Member

Registered: 2025-01-13

Posts: 2

Re: Reading .gbw file from QM/XTB calculation (ORCA)

Thanks for your reply. I just did that locally and no input file is made when I do the conversion.