HOMO-LUMO gap

Started by Libo, December 12, 2011, 02:39:04 PM

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Libo

December 12, 2011, 02:39:04 PM
The HOMO-LUMO gap, calculated with RICC2, was 7.03 eV, but with TD-B3LYP the HOMO-LUMO gap was 1.95 eV.

Why is there such a large difference?
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