Multiwfn forum

nikolay

Member

Registered: 2018-02-09

Posts: 6

Plot complex MO

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

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,830

Website

Re: Plot complex MO

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