Re: Negative sign of orbital overlap

dummy@example.com (sobereva) — Thu, 12 Mar 2020 01:58:54 +0000

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

Negative sign of orbital overlap

dummy@example.com (fnunez) — Wed, 11 Mar 2020 19:49:28 +0000

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

Multiwfn forum / Negative sign of orbital overlap

Re: Negative sign of orbital overlap

Negative sign of orbital overlap