How to calculate DFT for graphene model?

06 June 2016 1 1K Report

Dear,

Dear all,

I try to use Gaussian 09 first, and then, ORCA 3.0.3 but I cannot success with graphene model.

I use BP86 functional and def2-SVP model (actually, I used 6-31G also) but the requirement for scf is too huge. I try at default value, fail. Next, I increase to 512, fail, and lastly, I use 1024, it's still fail.

After that, I reduce the size of my model, from 104 atom to 70 atom, but I cannot do that.

Anybody have ever calculated DFT with graphene model? Can you help me?

Thanks!

Radwan Alnajjar

What type of computer you are using?

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