Multiwfn forum / Multiwfn crashes when I upload CP2K generated wfn

Re: Multiwfn crashes when I upload CP2K generated wfn

dummy@example.com (sreenithya) — Tue, 11 Jul 2023 10:05:06 +0000

Thank you Tian Lu

Re: Multiwfn crashes when I upload CP2K generated wfn

dummy@example.com (sobereva) — Sat, 08 Jul 2023 05:34:52 +0000

The .wfn file produced by CP2K is completely different to the .wfn file produced by Gaussian and so on. To analyze wavefunction of CP2K, you should let CP2K to generate .molden file and then properly modify it. Please check Section 2.9.2.1 of Multiwfn manual on how to properly prepare the .molden based on CP2K.

Multiwfn crashes when I upload CP2K generated wfn

dummy@example.com (sreenithya) — Fri, 07 Jul 2023 14:26:28 +0000

I wanted to plot spin density of a periodic system optimized in CP2K. However, multiwfn window crashes when wfn file is uploaded.