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Geometry opt. convergence problems with anion

Gregor Kladnik_


I have a problem with convergence. I'd like to geometry optimize the 1,4-diaminobenzene anion, using DFT/B3LYP. I had no problems with the cation, though. For the initial guess orbitals I used the ones from the ground state calculation. Could you give me any hints regarding how-to try to improve convergence? Due to computational cost I am using only a cc-pVTZ basis, although I know that the augmented one should be used for ions...

Thank You for your help/ideas!

Best regards,
Gregor Kladnik

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