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Wed, 05 May 2021 02:41:11 +0000

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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Sun, 11 Apr 2021 20:20:01 +0000

This is Mayer bond order analysis

This is bond path image of bal2

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:-

Please reply sir.

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