Dear Gang Tang,

the question may sound obsolete but as you attached a file already, obviously you have the figures drawn somehow?

So what is the real question you want answered?

Are you searching for a software hint on how to artistically draw these images?

Or are you searching for a scientific software that can transfer a mathematical description into a proper function plot?

Once you get precise enough, there may be an answer.

Cheers - Martin

Thank you for your kind reply. The figures in the attachment are derived from the literature (J. Phys. Chem. Lett. 2016, 7, 1254−1259.). I'm searching for a software or tool  hint on how to obtain the visualization of the electronic wave function like the images of the attachment. I hope to plot this kind of pictures shown in the attachment for my paper. Thanks again.

Dear Gang,

in this case, I suppose tools like Matlab or Mathcad can do the trick for you.

 If you have an according mathematical description of the function itself there should be a way properly export them into picture formats.

Cheers - Martin