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#1 2024-09-05 09:06:45
- Gaussian
- Member
- Registered: 2024-09-05
- Posts: 1
Electron linear momentum density analysis
Hello,
I am trying to perform an electron momentum density (EDM) analysis from gaussian16 .fchk and .wfn files. Which main function and sub functions do I need to follow to do so?
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#2 2024-09-05 11:54:37
Re: Electron linear momentum density analysis
Please check Section 2.7 of Multiwfn manual, you will find electron linear momentum density (EMD) corresponds to user-defined function 71 to 74. So, you should first set "iuserfunc" in settings.ini to the corresponding index, after that, you can use Multiwfn to perform various analysis on it, such as plotting it as curve/plane/isosurface map (main functions 3,4,5), integrating in atomic spaces (usually main function 15), etc. When Multiwfn asks you to select the function to be studied, choose "User-defined function".
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