I am performing the Metal-Ligand (M-L) calculation utilizing DFT Theory by Gaussian software.The M-L complex having charge 2 and multiplicity 2 and the complex is successful optimized. Now I want to retrieve the HOMO LUMO Information from the optimized structure but there are two HOMOs and two LUMOs are coming, so my question is which one I have to select for the further calculations or is there any formula for doing it.
I will be highly grateful if anyone can answer this query.
For this kind of things, I guess using pop=no in Gaussian will be helpful. This option provide the information about the occupation number of orbitals, which can be used to find the HOMO and LUMO in the cases where the multiplicity is more than one
Anshika Gupta
You can select wavefunction restricted then it will show HOMO and LUMO orbitals.
Waseem Ahmad Ansari got your point sir. I wanted to confirm that is this approach is correct for doublet state?
and now its showing like this
Rohan Sharma Thank you for your suggestion. For running pop=no I have to again run the calculations?
I've attached an article link Article The DFT/MRCI method
visit it. I hope you could understand now.
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