Multiwfn forum

fnunez

Member

Registered: 2020-03-11

Posts: 1

Negative sign of orbital overlap

I′ve been working on some calculations of organic molecules, trying to obtain the orbital overlap between two fragments. However, for some dimers the overlap is negative (e.g. -0.15 in one case, but for other cases 0.15  and 0.16). What′s the importance of this sign ? Or we just to worry about the absolute value (0.15, 0.15 and 0.16) of the overalp?

Thanks for your help

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,468

Website

Re: Negative sign of orbital overlap

You can simply ignore the sign of overlap, it is fully arbitrary. Only absolute value has practical value.