<![CDATA[Multiwfn forum / Plot complex MO]]> - //www.umsyar.com/wfnbbs/viewtopic.php?id=1532 Mon, 16 Sep 2024 10:51:23 +0000 FluxBB <![CDATA[Re: Plot complex MO]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4607#p4607 Dear Nikolay,

This paper is interesting, thank you for bringing it to my attention. Multiwfn currently doesn't support this method and I don't have a clear plan to implement it, because my research scope will not involve complex-valued MOs in the near future. Sorry!

Best regards,

Tian

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Mon, 16 Sep 2024 10:51:23 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4607#p4607
<![CDATA[Plot complex MO]]> //www.umsyar.com/wfnbbs/viewtopic.php?pid=4606#p4606 Dear Tian,

I wonder if it is possible to plot complex-valued MO's using Multiwfn similar to https://pubs.acs.org/doi/10.1021/acs.jpca.9b01134 and https://pubs.acs.org/doi/10.1021/acs.jpca.9b01134 . If it is not there, is there any plans to implement that?

There are two problems, first is how to pass a complex-valued MO to Multiwfn, and the second if the actual plotting function is there.

Is mwfn format capable of passing complex orbitals?

Regarding the plotting, there is an example how the it could be done: https://github.com/jautschbach/mathemat … x-orbitals .

Best regards,
Nikolay

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Mon, 16 Sep 2024 10:17:54 +0000 //www.umsyar.com/wfnbbs/viewtopic.php?pid=4606#p4606