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#1 2023-04-17 07:37:51
- 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!
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#2 2023-04-17 11:33:01
- 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.
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