Multiwfn forum

SiamakNoorizadeh

Member

Registered: 2025-04-29

Posts: 1

Error for .fchk files obtained from server

Hi
My Interest are molecules with TADF character. Recently I proposed a molecule with 220 atoms and 924 electrons. But the obtained .chk and .fchk files from Gaussian optimization could not be loaded in Multiwfn. These files are opened in Gaussview. Is there any limitation in the number of atoms and electrons in Multiwfn?

Thanks

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 2,011

Website

Re: Error for .fchk files obtained from server

There is no internal limitation in Multiwfn. But if the file is large, while your physical memory is limited, or you are using Linux but you didn't properly configuration your system according to Section 2.1.2 of Multiwfn manual, loading the file may be crash. Please take care of the information shown on screen when Multiwfn crashes. In addition, if the file is corrupted, loading will also be failed.