I want to calculate the HOMO-LUMO coefficient for each atom of my molecules. I am using Gaussian software for calculations. As I can see in multiwfn manual, I can get the orbital percentage but not getting the HOMO-LUMO coefficient. Herein, I have attached an image of a reported molecule depicting the HOMO and LUMO coefficient for each atom. Please help me regarding this.
Literature reference: https://doi.org/10.1007/s00706-020-02653-y.
Dear Essam, with the keyword Pop=Regular,
https://gaussian.com/population/
I assume that the coefficients in the image correspond to the pz atomic orbital.
After the SCF, you'll see for example:
Molecular Orbital Coefficients:
47
O
Eigenvalues -- -0.26085
1 1 C 1S -0.00385
2 2S 0.00419
3 2PX -0.00188
4 2PY -0.00452
5 2PZ -0.44080
In this example, C atom label 1 contributes with 2pz in the molecular orbital labeled 47.
The combination 'GFInput Pop=Reg' allows you to see the orbitals in Chemcraft.
Best, Pablo
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