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Re: Geometry opt. convergence problems with anion

Alex Granovsky
gran@classic.chem.msu.su


Hello,

I have no problems with the attached input file.
Does it work for you?

Regards,
Alex Granovsky


On Fri Apr 16 '10 3:08pm, Gregor Kladnik_ wrote
-----------------------------------------------
>Hello!

>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

This message contains the 281 kb attachment
[ dab-.rar ] Diaminobenzene anion sample input file


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