Multiwfn forum

sobereva

Tian Lu (Multiwfn developer)

From: Beijing

Registered: 2017-09-11

Posts: 1,768

Website

Square an orbital and subtract it from another squared orbital

These days in ORCA forum a people asked how to obtain grid data corresponding to "Square an orbital and subtract it from another squared orbital", considering this question is also interesting for other Multiwfn users, I copy my response to here:

For example, you want to calculate cube file of MO(26)^2-MO(25)^2, boot up Multiwfn and input below commands
test.molden
200
3 // Export cube file containing orbital wavefunction
25,26 // The two orbitals needed later
2 // Medium quality grid
1 // Export grid data
Now you have orb000025.cub and orb000026.cub in current folder.

Reboot Multiwfn and input
orb000026.cub
13 // Process Grid data
11 // Grid data calculation
11 // A^2-B^2=C operation
orb000025.cub
Now, the grid data in memory corresponds to MO(26)^2-MO(25)^2, you can then use option -2 to visualize it, or use option 0 to export it as .cub file.