Apply hybrid functional HSE06 on calcualting weak interaction organic molcule pentacene

[Zac Smith]

Dear All,

I ran single point energy calculations using the hybridized functional HSE06, and the input file was a 1x1x1 system with a pentacene structure consisting of 72 atoms( 2 x C₂₂H₁₄ )and a basis set of 6-31G*. But the output file shows that it is difficult to complete the convergence. Do you have any suggestions? I attach the input and output files for your reference.

Have a good day

Zac

[Krack Matthias]

Hi Zac

 

It is common practice to converge the system first using GGA and to use the wavefunction restart file for a consecutive run with HFX (SCF_GUESS RESTART).

You should also consider the warning about the cutoff radius.

 

HTH

 

Matthias

--
You received this message because you are subscribed to the Google Groups "cp2k" group.
To unsubscribe from this group and stop receiving emails from it, send an email to cp2k+uns...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/cp2k/a0a50d18-e9ac-45fb-8e5f-f8e6ad8fd1den%40googlegroups.com.

[Zac Smith]

Thanks Matthias. It works.