Multiwfn forum

Antuán

Member

Registered: 2020-11-19

Posts: 13

No bond critical points found between N anH in aminobenzenes

Dear Tian Lu,

when I try to make a topologic analysis over different substituted benzenes with amino groups (-NH2), the bond criticaL points between N and H don't appear (not calculated). Even, if I use the option to find new critical points from the nitrogen atom, no new CPs are found. What to do?

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,927

Website

Re: No bond critical points found between N anH in aminobenzenes

Please read "What should I do if some CPs of electron density were not successfully located?" in Section 4.2.1 of Multiwfn manual, this part lists all possible solutions. It is suggested to consider this scheme first:

If some BCPs are unable to be located, you can enter option -1, set the scale factor of stepsize to 0.5, and then try again

It is frequently found that set scale factor of Newton step to 0.5-0.8 can greatly increase successful probability of finding the BCP corresponding to N-H bonds.

Antuán

Member

Registered: 2020-11-19

Posts: 13

Re: No bond critical points found between N anH in aminobenzenes

Fixed! Many thanks.