Hi all,
I've run some geometry optimisation calculations with spin orbit coupling, and wanted to visualise the HOMO/LUMO. I attempted to do so via the molden.input file, but that didn't work. I then tried manually creating the HOMO and LUMO files using '$pointval mo X-7 format=cub' in the control file, but that didn't work either.
I've also run some GW-BSE calculations on the SOC-optimised structures, and attempted to generate the NTOs via 'proper' but that also didn't work.
I'm wondering does anyone know if it is even possible to generate such cube files when SOC has been implemented?
Thanks in advance!
