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sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,758

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Charge density plot of Molecular Orbitals (MOs)

Recently a Researchgate user asked question (https://www.researchgate.net/post/Charg … n_software)

We can visualize the molecular orbitals (MOs) of a molecule using Gaussview software, but how to visualize or generate the charge density plot of those MOs ?

I copy my reply here since some Multiwfn users may have interesting on this topic

You can use my program Multiwfn (//www.umsyar.com/multiwfn) to do this, it is fairly easy. For Gaussian users, the .fch or .wfn or .wfx file generated by Gaussian could be used as input file. Assume that you want to plot density corresponding to MO 4,5,6, after loading input file into Multiwfn, you should first input below commands:

6 // Main function 6 (Modify & Check wavefunction)
0 // Select all orbitals
0 // Clean occupation of all orbitals
4-6 // Select MO 4,5,6
2 // Set occupation number of these MOs to 2.0 (assume that they are closed-shell MOs)
q // Return
1 // Return to main menu

Then if you plot electron density in Multiwfn via usual way, what you obtained will correspond to density corresponding to MO 4,5,6. Note that electron density could be plotted in various ways, including curve map, plane map and isosurface map, they can be plotted by main function 3, 4 and 5 of Multiwfn, respectively; related examples can be found in Section 4.3, 4.4 and 4.5 of Multiwfn manual, respectively.