<![CDATA[Multiwfn forum / Mayer-bond-order-analysis]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=485 Wed, 05 May 2021 02:41:11 +0000 FluxBB <![CDATA[Re: Mayer-bond-order-analysis]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1758#p1758 Please never use diffuse functions when calculating Mayer bond order, this very important point has been mentioned in Section 3.11.1. Diffuse functions will break physical meaning of calculated Mayer bond order.

If the bond order of Al-Al is still large after removing diffuse functions, there may exist three-center bond, the electron sharing is evident even though the two Al atoms are not spatially close with each other.

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Wed, 05 May 2021 02:41:11 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1758#p1758
<![CDATA[Mayer-bond-order-analysis]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1741#p1741 This is Mayer bond order analysis
bal2.png

This is bond path image of bal2
bal2-bondpath.png

Now, my question is if the mayer bond order between 2(Al) & 3(Al) =1.087242( that is, it has single bond character), then why this bond order is not reflected in the bal2-bondpath.png between 2(Al) & 3(Al)? (it seems like there is no bond between 2(Al) & 3(Al))

So, I have attached my input file.
my input file is as follows:-
forum.png

Please reply sir.

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Sun, 11 Apr 2021 20:20:01 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1741#p1741