[CP2K-user] [CP2K:10785] Converging b3lyp/6-311++G**

Frederick Stein nwfr... at googlemail.com
Mon Oct 1 16:46:29 UTC 2018

Dear Kristjan,

You have to delete the line with the keyword FRACTION in the HF-section.
And I would use the B3LYP shortcut. There is an example file in
regtest-hybrids-3, I think.


Kristjan Eimre <kristj... at gmail.com> schrieb am Mo., 01.10.2018, 17:41:

> Dear CP2K community,
> I am having trouble converging the SCF of a b3lyp/6-311++G** calculation
> for a fairly small molecule consisting of C and H.
> Without too much trouble, I was able to converge the b3lyp/6-311++G** for
> benzene and also b3lyp/6-311G** for my molecule (so without the diffuse
> basis functions).
> I optimized the geometries also with b3lyp/6-311G**.
> Additionally, for my molecule, I converged blyp/6-311++G**, which I was
> using as the initial guess to b3lyp calculation.
> I attached one of the inputs scripts that I tried and the corresponding
> output.
> Here are the different things that I tried:
> * Played with the parameters in QS (most notably EPSFIT, ALPHA0_H)
> * OT with CG minimizer
> * Diagonalization
> * MT poisson solver
> * UKS calculation
> * smaller basis set, 6-311+G* (from EMSL)
> But unfortunately everything failed.
> Which knobs should I turn to possibly reach convergence? Any hints are
> very much appreciated.
> best regards,
> Kristjan
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