Multiwfn forum / << "Best" bond order analysis method >>

Re: << "Best" bond order analysis method >>

dummy@example.com (icamps) — Wed, 21 Oct 2020 11:23:53 +0000

Thank you very much.

Re: << "Best" bond order analysis method >>

dummy@example.com (sobereva) — Tue, 20 Oct 2020 22:30:10 +0000

Different bond orders exhibit bonding character in different ways, it can hardly say which one is best or most accurate.
For the present situation, in which heavy metal is involved, you may first consider to use Mayer bond order, since it in principle works for any kind of bond. However, please note that Mayer bond order is incompatible with diffuse functions, so please avoid using diffuse functions.

<< "Best" bond order analysis method >>

dummy@example.com (icamps) — Tue, 20 Oct 2020 12:35:39 +0000

Hello,

In Multiwfn there are several methods/theories for calculating bond orders.

Right now, I am working with carbon and boron-nitride nanotubes interacting with heavy metals and amino-acids.

In your own experience, which one of those methods is the must, let said, accurate or the one that better represents the bond character?

Regards,

Camps