[ADF-LIST] band gap

Mohammed B. Kanoun Mohammed.Kanoun at KAUST.EDU.SA
Wed Nov 20 11:53:06 CET 2013

Dear All

I calculated the band gap energy using TB-mBJ functional implemented in Band code.

I remark that when I changed the basis set from DZ, TZP and Q4ZP the band gap decreased for example from 1eV to 0.1eV.

my question: is teh band gap depending of basis set?

what is the best basis set to calculate the band gap?

thanks for all



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