Hybrid functional using riper (Turbomole version 7.7)

[Danieldeis]

Hello,

I am trying to calculate a single-point calculation using M-06/def2-TZVP and get every time after 179 steps the error "Run out of unit numbers...". I then tried different functionals (like M06-2X, B3LYP, and PBE0) and got the same error after 179 steps. It shouldn't be a memory issue.

Thank you very much for your help.

Kind regards,
Daniel

[uwe]

Hello,

this is a pretty large input to quickly check if it reproducible.
Could you please also post the output of riper? And, in case it is written to another file, also the error output?

Thanks, Uwe

[Danieldeis]

Hello Uwe,

Thank you for your response. Unfortunately, I missed it. Attached, you will find my output.

Kind regards,
Daniel

[uwe]

Hello,

thanks for the output file, I hope this can help to find a fix the problem.

The calculation is not converging, and it does not look like it is going to converge at all.

For periodic systems the molecular basis sets are often not well suited as they tend to generate linear dependencies when having periodic boundary conditions.
Did you try to use one of the pob basis sets instead? pob-DZVP, pob-TZVP, pob-DZVP-rev2 and pob-TZVP-rev2 are optimized for solid state calculations with Gaussian-type basis sets. Those usually show better convergence behavior.

I think Turbomole 7.7 just contains the pob-TZVP basis set, for the rev2 versions you could update to Turbomole 7.8 or newer - or add the basis set manually to the basis set library ($TURBODIR/basen/<element-name>).