Re: Multiwfn ground state analysis

dummy@example.com (sobereva) — Fri, 01 Aug 2025 16:07:15 +0000

Hello,

If you have .molden file of a crystal (usually generated by CP2K program), you can use Multiwfn to perform a lot of analyses; however, not all functions support periodic systems. The functions formally support periodic cases are explicitly listed in Section 2.9 of latest version of Multiwfn manual.

Multiwfn ground state analysis

dummy@example.com (Muath) — Fri, 01 Aug 2025 13:42:53 +0000

Hi,

How can I have the data of the ground state of a crystal if I have the input.molden file? Can I use Multiwfn for this task?

Thank you.

Multiwfn forum / Multiwfn ground state analysis

Re: Multiwfn ground state analysis

Multiwfn ground state analysis