How can I find out the % of metal character and % of ligand character in a particular MO of a metal complex? Does anyone know how to get the coefficients or the % of each of these MOs on each atom of the compound? I would like to know how the MOs (HOMO and LUMO in particular) are distributed in my compound.
Dear Jaydip D. Solanki, I suggest that you check out the papers by Laurent Maron or send him a message. He is a leading expert in this field. 👍
If you use a program that allows you to downfold your electronic wave functions into atomic-orbital-like Wannier functions, you can easily decompose each MO in terms of its atomic species. This can be done, for example, using Wannier90 (http://www.wannier.org) in combination with many ab-inito programs such as Quantum Espresso (https://www.quantum-espresso.org), VASP, etc. (I'm not sure if it supports Gaussian).
I will try to answer this in a general way since your question is not specific to a particular type of compound or output from a particular program. The properties of orthonormal basis sets will now allow you to express each AO in terms of all the MOs. You may have to write a short program to do this. I am attaching a brief note that may be helpful.
Indeed in most codes you should find a decomposition of the MOs in the AOs (LCAOs). With ADF you can also define fragments for really intuitive Metal-Ligand interaction analysis, including level diagrams and contribution of the transition metal and the ligand to the molecular orbitals, e.g. https://www.scm.com/doc/Tutorials/ADF/ADF_Fragment_Analysis.html
The periodic companion BAND also uses an LCAO approach, so bonding and MO analysis comes quite naturally, e.g. for molecule-surface interactions, e.g. https://www.scm.com/doc/Tutorials/Advanced/BAND_PEDA.html but also for COOP analysis https://www.scm.com/doc/Tutorials/Advanced/BAND_Bands_and_COOP.html
Hope this helps,
Fedor
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