Multiwfn forum

bilstone

Member

Registered: 2021-05-04

Posts: 2

MultiWFN stops when reading fchk or wfn file

I try to analyze the wfn or fchk file (
B2H2-D.wfn) from a gaussian B3LYP calculation of the di-cation [H-B-B-H]++. However, MultiWFN stops with:

Selected file: C:\Users\bilst\Documents\B2H2-D.wfn
Please wait...

Total energy: -49.827487672747 Hartree, Virial ratio: 2.01037388
Total/Alpha/Beta electrons: 10.0000 5.0000 5.0000
Net charge: 2.00000 Expected multiplicity: 1
The number of orbitals: 5, Atoms: 4, GTFs: 80
This is a restricted closed-shell single-determinant wavefunction
Title line of this file: [B2H2]++

Loaded C:\Users\bilst\Documents\B2H2-D.wfn successfully!
Formula: H2 B2
Molecule weight: 23.63794 Da

It does not continue to the menu, even if I wait for a couple of minutes. When I, however, add one electron ([H-B-B-H]+; one unpaired electron) and force the molecule to stay linear, it works without problems.

I used Gaussian 16 Rev A.03 and I can analyse other wfn or fchk files from different systems. I even downloaded the latest windows 64 binary from the MultiWNF website - no improvement. For some reasons, there seems to be an issue with the di-cation.

Last edited by bilstone (2021-05-04 12:24:10)

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,773

Website

Re: MultiWFN stops when reading fchk or wfn file

This is a bug, I have fixed. Please download latest version of Multiwfn on Multiwfn website.

bilstone

Member

Registered: 2021-05-04

Posts: 2

Re: MultiWFN stops when reading fchk or wfn file

Thank you! Problem solved!