In Gaussian, I am trying to do the MO analysis of a compound which is two metal centered having same organic moieties on both the metal. But, I am getting the LUMO which is appearing on only one organic moiety. I am expecting the contribution of both the organic moieties in LUMO. How can I make it correct ?
Are you sure its an error? Many metal complexes have ligand-based LUMOs. It might be an issue with the basis set and functional too. What metal is it and what basis set/functional are you using?
It could be a symmetry thing too. Look for a LUMO+1 or LUMO +2 that is close to the LUMO in energy but is on the other part of the organic moeity you were expecting.
-Kyle
Thanks Kyle for reply.
The metal in the complex is Sn.
The functional is - B3LYP
Basis set for Sn - SDD, and for other atoms it's 6-31G(d,p).
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