Multiwfn forum
Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn
You are not logged in.
- Topics: Active | Unanswered
Pages: 1
#1 Multiwfn and wavefunction analysis » signature of BCP in AIM Analysis for SO2 » 2026-01-27 09:46:13
- bilstone
- Replies: 1
Hi
I did a topology analysis of the electron density (= AIM = Bader Analyis) of the SO2 molecule. The analysis finds two symmetry equivalent BCP with signature (3,-1):
However, when I do "7 Show real space function values at specific CP or all CPs" to check the components of the Laplacian, I get only one negative, but two positive eigenvalues:
How can the CP type be (3,-1), when only one of the lambda values is negative?
#2 Re: Multiwfn and wavefunction analysis » MultiWFN stops when reading fchk or wfn file » 2021-05-05 10:22:03
Thank you! Problem solved!
#3 Multiwfn and wavefunction analysis » MultiWFN stops when reading fchk or wfn file » 2021-05-04 12:16:29
- bilstone
- Replies: 2
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.
Pages: 1