Multiwfn forum

zmfhtm2045

Member

Registered: 2023-04-17

Posts: 2

Natural Transition Orbital (NTO) overlap density plots

Hello everyone,

I am a newbie in using Multiwfn. Now, I have conducted for TD-DFT calculations with Gaussian, and I am currently working on calculating NTOs for small molecules with donor-acceptor characteristics.

I would like to generate isosurface plots showing the product between NTO(hole) and NTO(electron) as described in the paper (J. Am. Chem. Soc. 2019, 141, 8616-8626) (refer to the attached picture for the center of NTO overlap).

My questions are:

Does Multiwfn support functions for plotting newly defined grids?

If so, how can I generate the density plot for the product between NTO(hole) and NTO(electron))?

Thank you!

zmfhtm2045

Member

Registered: 2023-04-17

Posts: 2

Re: Natural Transition Orbital (NTO) overlap density plots

Dear friends,

I found this method in 3.16 section in the manual. Thanks.