<![CDATA[Multiwfn forum / WBI analysis is not matching]]> //www.umsyar.com/wfnbbs/viewtopic.php?id=472 The most recent posts in WBI analysis is not matching. Sun, 21 Mar 2021 05:19:02 +0000 FluxBB <![CDATA[Re: WBI analysis is not matching]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1713#p1713

ok, sir, I'll check...thank you sir

dummy@example.com (Pratik7320) Sun, 21 Mar 2021 05:19:02 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1713#p1713
<![CDATA[Re: WBI analysis is not matching]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1712#p1712

Probably there is a 3-center bond. You can check this via multi-center bond order. BCP is unable to reveal delocalized interaction. Mayer bond order is also worth to consider.

dummy@example.com (sobereva) Sat, 20 Mar 2021 19:42:04 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1712#p1712
<![CDATA[Re: WBI analysis is not matching]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1711#p1711

this is my input file sir.

balga.png

dummy@example.com (Pratik7320) Sat, 20 Mar 2021 18:50:01 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1711#p1711
<![CDATA[Re: WBI analysis is not matching]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1705#p1705

Please indicate the theoretical method and basis set you are using.

dummy@example.com (sobereva) Thu, 18 Mar 2021 08:30:05 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1705#p1705
<![CDATA[WBI analysis is not matching]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=1704#p1704

balga-bondpath.png


balga-new.png

When I'm trying to analyze Wiberg bond indices of the following BAlGa cluster, it shows this attached result(Red-colored square).
But sir, from this bondpath.png, it seems like there is no such bond b/n 1(Ga) & 3(Al)..but Wiberg bond order analysis shows the bond order b/n 1(Ga) and 3(Al) is 1.458971..... which means it is in b/n double bond and single bond character, but from the image, it does not seem like.
Plz, reply sir. What type of error have I made?

dummy@example.com (Pratik7320) Thu, 18 Mar 2021 05:30:23 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=1704#p1704
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