Multiwfn forum

Muath

Member

Registered: 2025-08-01

Posts: 1

Multiwfn ground state analysis

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.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,045

Website

Re: Multiwfn ground state analysis

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.