Thank you so much for your reply, it helps me a lot !

My best

Alessio

"(full,mbs,hirshfeld" in fact is redundant.

Multiwfn is unable to print bond order in the exactly same way as NBO, but you can use Multiwfn to calculate Mayer bond order, which is very close to the bond order given by NBO when diffuse functions are not employed. When diffuse functions are needed, you can use Multiwfn to calculate fuzzy bond order, which is quite insensitive to basis set and the result is also quite close to the bond order given by NBO. Introduction to Mayer and fuzzy bond orders can be found in Section 3.11 of Multiwfn manual, and relevant examples are given in Section 4.9.1 of Multiwfn manual.

Best,

Tian

First of all, thank you very much for your outstanding work on the Multiwfn software.

I have a question regarding bond order analysis. In the paper "Regio-selectivity prediction with a machine-learned reaction representation and on-the-fly quantum mechanical descriptors", the authors used the keyword pop=(full,mbs,hirshfeld,nbo6read) in Gaussian to extract NBO-based bond orders via the licensed NBO 6.0 program.

Is it possible to obtain similar bond order information from NBO population analysis using Multiwfn instead?

My best

Alessio