Multiwfn forum

Multiwfn official website: http://sobereva.com/multiwfn. Multiwfn forum in Chinese: http://bbs.keinsci.com/wfn

You are not logged in.

Pages: 1

#1 Re: Multiwfn and wavefunction analysis » Multiwfn generates BCP, but does not find paths connecting the atoms » 2025-05-30 12:21:55

danchuu

Thank you, everything worked perfectly now!

#2 Re: Multiwfn and wavefunction analysis » Multiwfn generates BCP, but does not find paths connecting the atoms » 2025-05-30 11:35:02

danchuu

Thank you very much!!
It worked now, and it found the paths! When I generate the plot for the laplacian of rho however i just get a straight line:

Laplacian.png

#3 Re: Multiwfn and wavefunction analysis » Multiwfn generates BCP, but does not find paths connecting the atoms » 2025-05-30 10:48:13

danchuu

I have sent you an email, thank you!

#4 Re: Multiwfn and wavefunction analysis » Multiwfn generates BCP, but does not find paths connecting the atoms » 2025-05-30 10:35:37

danchuu

Oxygen and tin. The BCP is only connected with a path (281) to oxygen, but for some reason not to tin.
The level of theory for this was BP86-D3BJ/def2-tzvpp.

#5 Re: Multiwfn and wavefunction analysis » Multiwfn generates BCP, but does not find paths connecting the atoms » 2025-05-30 10:05:57

danchuu

Please find attached a screenshot of the bond in question. I have loaded it at a different lvl of theory to see if anything is different. But as you can see, the BCP is present, but only one path, instead of both.
BCPError2.png

Additionally, in the table of all BCPs the BCP in question is stated as a (3,-1) without any atoms attached to it (in this case BCP333):


BCP333.png

#6 Re: Multiwfn and wavefunction analysis » Multiwfn generates BCP, but does not find paths connecting the atoms » 2025-05-30 08:58:49

danchuu

I understand. I do not understand however, why not both paths are generated? The BCP is a (3,-1) and my frontier MOs and NBO analysis suggest there is a bond between the atoms in question (albeit polarized).

#7 Re: Multiwfn and wavefunction analysis » Multiwfn generates BCP, but does not find paths connecting the atoms » 2025-05-30 08:41:05

danchuu

Thank you for the fast reply!
Unfortunately, I have tried that already and when i input the BCP in question it gives me the following:

BCPError.png

Which I thought made sense, because it is unable to connect the BCP to both atoms in the initial topology analysis, and only connects it to one of the atoms.

#8 Multiwfn and wavefunction analysis » Multiwfn generates BCP, but does not find paths connecting the atoms » 2025-05-30 07:31:26

danchuu
Replies: 14

I was trying to generate a 1D plot of laplacian of rho along the bond paths stemming from a BCP, however i always only get a path to one of the atoms, the path to the other atom is never found, can i change the threshold somewhere, or do you think something might be wrong with my input file? I used molden input generated from orca_2mkl.

Pages: 1

Board footer

Powered by FluxBB