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Re: Very weird HOMO-LUMO values for Silicon nanoclusters..

Alex Granovsky

Dear Siddheshwar,

Do you have some more details on the reference Si clusters?
Was they terminated by hydrogens or not? What was the spin
state of these reference clusters?

Kind regards,
Alex Granovsky

On Wed Apr 16 '14 10:49am, Siddheshwar Chopra wrote
>Dear All,
>I am getting very weird HOMO-LUMO values of Si20 and Si24 nanoclusters, 0.32 and 1.44 eV. I checked them many times. The calculations were run for B3LYP level and using 6-31G basis sets, using UNIQUE coords. Both of these have optimized well. Could anyone help? Si20 should to my knowledge have nearly 5 eV gap which must decrease as cluster size increases.


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