Multiwfn forum / MultiWFN and Periodic DFT

Re: MultiWFN and Periodic DFT

dummy@example.com (sobereva) — Fri, 07 Nov 2025 02:43:44 +0000

No. They use numerical basis set, Multiwfn is impossible to support them. In addition, they are not free-of-charge, I even cannot become their user.

Re: MultiWFN and Periodic DFT

dummy@example.com (rezabma) — Thu, 06 Nov 2025 05:16:14 +0000

Do you have any plans to develop Multiwfn to support WFN files from Dmol3 or FHI-aims?

Re: MultiWFN and Periodic DFT

dummy@example.com (sobereva) — Sat, 08 Jan 2022 05:41:56 +0000

Unfortunately, I don't have plan to make Multiwfn support other first principle codes.

FHI-aims, Dmol3 and SIESTA are hopeless to be supported by Multiwfn since all of them employ private numerical basis sets.

Multiwfn supports CP2K mainly because of the following advantages
(1) CP2K is very popular and freely available
(2) CP2K is quite fast and robust
(3) CP2K uses Gaussian basis functions like most quantum chemistry programs

MultiWFN and Periodic DFT

dummy@example.com (rezabma) — Sat, 08 Jan 2022 05:32:49 +0000

Hi,
I know that you have tried to incorporate periodic calculations in MultiWFN. However, it has been restricted to CP2K code. Could you please add a module to the code provides availability of other pseudopotential/full potential LCAO solid DFT codes such as siesta/openmx or FHI-aims/Dmol3?