<![CDATA[Multiwfn forum / Probable bug in the Windows version to visualize NOCV pairs]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=639 Thu, 03 Mar 2022 07:17:54 +0000 FluxBB <![CDATA[Re: Probable bug in the Windows version to visualize NOCV pairs]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2340#p2340 The ETS-NOCV function in the version released many days ago was found to be broken. Please update to latest version. I have already fixed this problem the day before yesterday.

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Thu, 03 Mar 2022 07:17:54 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2340#p2340
<![CDATA[Probable bug in the Windows version to visualize NOCV pairs]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=2337#p2337 Hi,

I was very happy when I saws recently that Multiwfn was extended with ETS-NOCV, many thanks Tian.

I have a Windows version of Multiwfn 3.8 downloaded on 27.02.2022. I tried to reproduce the ETS-NOCV example of (CO)5Cr=CH2 according to the manual (4.23.5) using the given example xxx.fch files. The Table with the NOCV pair energies etc. could be successfully reproduced. Following the instructions of the manual I selected High quality grid, then "2 Show isosurface of NOCV pair density", "Input the index of the NOCV pair of interest": 1. In a separate run I tried pair 2. Instead of the nice NOCV pair orbitals of charge transfer shown in the manual, I obtained core s orbitals of the oxygens, as they were visible only after I decreased the atomic size. I attach the two Figures.
I hope I did not misunderstood the instructions in the manual and would be grateful for checking the issue.


NOCV-pair-1-iso0-01-atomsize0-5.jpg

NOCV-pair-2-iso0-01-atomsize0-5.jpg

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Wed, 02 Mar 2022 18:55:06 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=2337#p2337