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Very weird HOMO-LUMO values for Silicon nanoclusters..
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.
Wed Apr 16 '14 10:49am
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