Multiwfn forum / Missing bond critical point between Cu atom and Hydrogen

Re: Missing bond critical point between Cu atom and Hydrogen

dummy@example.com (sobereva) — Sun, 08 Sep 2024 03:36:52 +0000

I cannot comment without more information. Perhaps there is no BCP at all.

Please also check "What should I do if some CPs of electron density were not successfully located?" in Section 4.2.1 of Multiwfn manual.

Missing bond critical point between Cu atom and Hydrogen

dummy@example.com (gopendra) — Sat, 07 Sep 2024 06:37:40 +0000

The bond critical point is missing between the heavy Cu atom and hydrogen after changing several parameters. What can be reason and how to solve to get desired BCP (3,-1)?