Multiwfn forum

mzottola

Member

Registered: 2019-10-18

Posts: 3

Cannot locate obvious BCP (3,-1)

I have a structure that contains a hydrogen-chlorine bond. However the program fails to find one despite find the 3,-3 critical points for both the hydrogen and the chlorine. The interatomic distance is 1.37 angstroms making the lack of a bond critical point more of a software issue. While this lack of a BCP may be due to an unusual electron topology, I am unaware how to test for that.

Is there any help or insight to help me locate this elusive point?

Thanks.

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,777

Website

Re: Cannot locate obvious BCP (3,-1)

Please upload your input file (you can also send me privately via E-mail, the address is given in the first page of Multiwfn manual), I will look at it.

It is worth to note that there is a rigorous way to judge if there is a critical point in a region, that is plotting reduced density gradient (RDG) map. Critical point corresponds to the position with vanished RDG, therefore if in a region there is no point with RDG=0, then no critical point should exist in that region. The isosurface map and plane map of RDG can be easily drawn by Multiwfn using main function 5 and main function 4, respectively.