Multiwfn forum

joshuabohr

Member

Registered: 2026-05-21

Posts: 2

Incorrect atoms labeling in CPprop.txt

Good morning! I am writing to report a bug I have encountered in version 3.8 of Multiwfn. When performing a topology analysis (specifically the search for critical points), the resulting output file, CPprop.txt, incorrectly names some of the critical points.

In my case, as the molecule interacts with a chloride anion, there are critical points between hydrogen atoms and the chlorine atom.

If the first atom listed is the hydrogen atom, the description begins as follows:

```
----------------   CP   246,     Type (3,-1)   ----------------
Connected atoms:    62(H   --   118(Cl
```

If the first atom listed is the chlorine atom, however, the description begins as follows:

```
----------------   CP   287,     Type (3,-1)   ----------------
Connected atoms:   118(C   --    21(H
```

I don’t know if it’s been fixed in the latest version; as I’m on macOS, I haven’t been able to try it yet.

Thank you so much for all your hard work!

sobereva

Tian Lu (Multiwfn developer)

From: Athens, Greece

Registered: 2017-09-11

Posts: 2,232

Website

Re: Incorrect atoms labeling in CPprop.txt

Hello,

I cannot reproduce this issue via latest windows version of Multiwfn. The result of Windows version looks reasonable:

 ----------------   CP     4,     Type (3,-1)   ----------------
 Connected atoms:     2(Cl)   --     1(Cu)
 Position (Bohr):       -0.000000000000    0.000000000000    1.831754409989
 Position (Angstrom):   -0.000000000000    0.000000000000    0.969322689737
 Density of all electrons:  0.8877069959E-01
 Density of Alpha electrons:  0.4419502095E-01

MacOS version of Multiwfn is not officially maintained, perhaps the third-part MacOS code or compiler has some compatibility issues. As I am not a MacOS user, I can't help you with this problem, sorry. However, if the MacOS version was compiled yourself, you can search "Connected atoms:" in topology.f90 source code file, and try to modify the corresponding code line to try to address this issue, I think it is not difficult.

joshuabohr

Member

Registered: 2026-05-21

Posts: 2

Re: Incorrect atoms labeling in CPprop.txt

OK, thank you so much for your quick reply and for your help!