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#1 Re: Multiwfn and wavefunction analysis » Can I get electric potential in each point from a cube file? » 2024-06-05 16:29:37
I have a follow-uo question about how the grid is defined to get the property at each point, for example what is the shape of space and how fine is the grid, and can we modify the fineness of grid in multiwfn.
Thank you
#2 Re: Multiwfn and wavefunction analysis » Can I get electric potential in each point from a cube file? » 2024-05-23 04:35:56
Thank you! It works
#3 Multiwfn and wavefunction analysis » Can I get electric potential in each point from a cube file? » 2024-05-16 21:45:48
- Doris
- Replies: 4
Hi,
I use the wfn file generated from Gaussian 16 and do ESP post-analysis with the Multiwfn. I found there is an option " -2 Export the grid data to surf.cub in current folder". Attached is the surf.cube I generated. How to understand this file? Does it contains the ESP at each grid?
The reason I do this analysis is I want to quantify the local electric field between two atom from eletrostatic potential. One of this two atoms can be replace with other atoms. So we want to build a relation of a local electric field with the different atoms (bond length as well). If I have could have the electrostatic potential at these two atoms' coordinates, it will be easy to obtain the electric field by gradient.
If this export Surf.cube doesn't contain the electrostatic potential of each point in a 3d grid, any other options I can try?
Thank you!
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