<![CDATA[Multiwfn forum / Negative sign of orbital overlap]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=296 The most recent posts in Negative sign of orbital overlap. Thu, 12 Mar 2020 01:58:54 +0000 FluxBB <![CDATA[Re: Negative sign of orbital overlap]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=951#p951

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

dummy@example.com (sobereva) Thu, 12 Mar 2020 01:58:54 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=951#p951
<![CDATA[Negative sign of orbital overlap]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=948#p948

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

dummy@example.com (fnunez) Wed, 11 Mar 2020 19:49:28 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=948#p948
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